4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile

C170H157F10N11O10 — CID 158900982

IUPAC4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile
SMILESCCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1cnc(-c2cc(F)c(C#N)c(F)c2)nc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H22FN.C23H20FN.C22H18FN.C19H24FNO2.C18H22FNO2.2C17H14FNO2.C16H12FNO2.C14H11F2N3/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(24(25)16-22)21-12-8-19(17-26)9-13-21;1-2-3-4-17-5-9-19(10-6-17)21-13-14-22(23(24)15-21)20-11-7-18(16-25)8-12-20;1-2-3-16-4-8-18(9-5-16)20-12-13-21(22(23)14-20)19-10-6-17(15-24)7-11-19;1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;2*1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-3-9-7-18-14(19-8-9)10-4-12(15)11(6-17)13(16)5-10/h6-16H,2-5H2,1H3;5-15H,2-4H2,1H3;4-14H,2-3H2,1H3;10-12,14-15H,2-9H2,1H3;9-11,13-14H,2-8H2,1H3;2*4-10H,2-3H2,1H3;3-9H,2H2,1H3;4-5,7-8H,2-3H2,1H3
InChIKeyJFLAXWGDUYNUGZ-UHFFFAOYSA-N
MW2704.17 g/mol
LogP43.17
Rot. Bonds40

About 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile

4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile (PubChem CID 158900982) has the molecular formula C170H157F10N11O10 and a molecular weight of 2704.17 g/mol. Its IUPAC name is 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile
PubChem CID158900982
Molecular FormulaC170H157F10N11O10
Molecular Weight2704.17 g/mol
Exact Mass2702.20
IUPAC Name4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile
SMILESCCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1cnc(-c2cc(F)c(C#N)c(F)c2)nc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H22FN.C23H20FN.C22H18FN.C19H24FNO2.C18H22FNO2.2C17H14FNO2.C16H12FNO2.C14H11F2N3/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(24(25)16-22)21-12-8-19(17-26)9-13-21;1-2-3-4-17-5-9-19(10-6-17)21-13-14-22(23(24)15-21)20-11-7-18(16-25)8-12-20;1-2-3-16-4-8-18(9-5-16)20-12-13-21(22(23)14-20)19-10-6-17(15-24)7-11-19;1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;2*1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-3-9-7-18-14(19-8-9)10-4-12(15)11(6-17)13(16)5-10/h6-16H,2-5H2,1H3;5-15H,2-4H2,1H3;4-14H,2-3H2,1H3;10-12,14-15H,2-9H2,1H3;9-11,13-14H,2-8H2,1H3;2*4-10H,2-3H2,1H3;3-9H,2H2,1H3;4-5,7-8H,2-3H2,1H3
InChIKeyJFLAXWGDUYNUGZ-UHFFFAOYSA-N
XLogP43.17
TPSA371.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002704.17
LogP ≤ 543.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile (CID 158900982) is 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile is CCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1.CCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCCc1cnc(-c2cc(F)c(C#N)c(F)c2)nc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile?
The InChIKey is JFLAXWGDUYNUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN.C23H20FN.C22H18FN.C19H24FNO2.C18H22FNO2.2C17H14FNO2.C16H12FNO2.C14H11F2N3/c1-2-3-4-5-18-6-10-20(11-7-18)22-14-15-23(24(25)16-22)21-12-8-19(17-26)9-13-21;1-2-3-4-17-5-9-19(10-6-17)21-13-14-22(23(24)15-21)20-11-7-18(16-25)8-12-20;1-2-3-16-4-8-18(9-5-16)20-12-13-21(22(23)14-20)19-10-6-17(15-24)7-11-19;1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17;1-2-3-4-13-5-7-14(8-6-13)18(21)22-16-10-9-15(12-20)17(19)11-16;2*1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-3-9-7-18-14(19-8-9)10-4-12(15)11(6-17)13(16)5-10/h6-16H,2-5H2,1H3;5-15H,2-4H2,1H3;4-14H,2-3H2,1H3;10-12,14-15H,2-9H2,1H3;9-11,13-14H,2-8H2,1H3;2*4-10H,2-3H2,1H3;3-9H,2H2,1H3;4-5,7-8H,2-3H2,1H3.
What are the key properties of 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile?
4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile has a molecular weight of 2704.17 g/mol, XLogP of 43.17, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 158900982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).