2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

C26H25F2N — CID 54427913

IUPAC2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCCc1ccc(C2CCC(C=CC#Cc3cc(F)c(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C26H25F2N/c1-2-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-3-4-7-21-16-25(27)24(18-29)26(28)17-21/h3,6,8-9,12-13,16-17,20,23H,2,5,10-11,14-15H2,1H3
InChIKeyWFKPUBPWPZKOES-UHFFFAOYSA-N
MW389.49 g/mol
LogP6.67
Rot. Bonds4

About 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (PubChem CID 54427913) has the molecular formula C26H25F2N and a molecular weight of 389.49 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
PubChem CID54427913
Molecular FormulaC26H25F2N
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCCc1ccc(C2CCC(C=CC#Cc3cc(F)c(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C26H25F2N/c1-2-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-3-4-7-21-16-25(27)24(18-29)26(28)17-21/h3,6,8-9,12-13,16-17,20,23H,2,5,10-11,14-15H2,1H3
InChIKeyWFKPUBPWPZKOES-UHFFFAOYSA-N
XLogP6.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
CID 54202176
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
1-[(E)-4-[4-[(E)-but-1-enyl]cyclohexyl]but-3-en-1-ynyl]-4-propylbenzene
CID 154421723
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (CID 54427913) is 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is CCCc1ccc(C2CCC(C=CC#Cc3cc(F)c(C#N)c(F)c3)CC2)cc1.
What is the InChIKey of 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The InChIKey is WFKPUBPWPZKOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N/c1-2-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-3-4-7-21-16-25(27)24(18-29)26(28)17-21/h3,6,8-9,12-13,16-17,20,23H,2,5,10-11,14-15H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile has a molecular weight of 389.49 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is sourced from PubChem (CID 54427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).