4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile

C74H100F4N4 — CID 173399906

IUPAC4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
SMILESCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCCC1CCC(CCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C20H28FN.C19H26FN.C18H24FN.C17H22FN/c1-2-3-4-5-16-6-8-17(9-7-16)10-12-19-13-11-18(15-22)14-20(19)21;1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-21)13-19(18)20;1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-20)12-18(17)19;1-2-13-3-5-14(6-4-13)7-9-16-10-8-15(12-19)11-17(16)18/h11,13-14,16-17H,2-10,12H2,1H3;10,12-13,15-16H,2-9,11H2,1H3;9,11-12,14-15H,2-8,10H2,1H3;8,10-11,13-14H,2-7,9H2,1H3
InChIKeyQLGXLJQMPAHNSK-UHFFFAOYSA-N
MW1121.63 g/mol
LogP21.73
Rot. Bonds22

About 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile

4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile (PubChem CID 173399906) has the molecular formula C74H100F4N4 and a molecular weight of 1121.63 g/mol. Its IUPAC name is 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
PubChem CID173399906
Molecular FormulaC74H100F4N4
Molecular Weight1121.63 g/mol
Exact Mass1120.79
IUPAC Name4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile
SMILESCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCCC1CCC(CCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C20H28FN.C19H26FN.C18H24FN.C17H22FN/c1-2-3-4-5-16-6-8-17(9-7-16)10-12-19-13-11-18(15-22)14-20(19)21;1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-21)13-19(18)20;1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-20)12-18(17)19;1-2-13-3-5-14(6-4-13)7-9-16-10-8-15(12-19)11-17(16)18/h11,13-14,16-17H,2-10,12H2,1H3;10,12-13,15-16H,2-9,11H2,1H3;9,11-12,14-15H,2-8,10H2,1H3;8,10-11,13-14H,2-7,9H2,1H3
InChIKeyQLGXLJQMPAHNSK-UHFFFAOYSA-N
XLogP21.73
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.63
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(4-butylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610847
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
1-[2-(4-ethylcyclohexyl)ethyl]-2,4-difluorobenzene
CID 18610850
2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 101210633
6-[2-(2-fluoro-4-pentylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849016
1-[2-(4-ethylcyclohexyl)ethyl]-2-fluoro-4-[2-(4-propylphenyl)ethyl]benzene
CID 172817862
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
2-fluoro-1-[2-(4-propylcyclohexyl)ethyl]-4-(trifluoromethyl)benzene
CID 139608148
3-[2-(4-pentylcyclohexyl)ethyl]-6-[3-(4-propylcyclohexyl)propoxy]benzene-1,2-dicarbonitrile
CID 19738927
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
[3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl] hydrogen carbonate;pentylcyclohexane
CID 70425200
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile (CID 173399906) is 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile is CCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCC1CCC(CCc2ccc(C#N)cc2F)CC1.CCCCCC1CCC(CCc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile?
The InChIKey is QLGXLJQMPAHNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN.C19H26FN.C18H24FN.C17H22FN/c1-2-3-4-5-16-6-8-17(9-7-16)10-12-19-13-11-18(15-22)14-20(19)21;1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-21)13-19(18)20;1-2-3-14-4-6-15(7-5-14)8-10-17-11-9-16(13-20)12-18(17)19;1-2-13-3-5-14(6-4-13)7-9-16-10-8-15(12-19)11-17(16)18/h11,13-14,16-17H,2-10,12H2,1H3;10,12-13,15-16H,2-9,11H2,1H3;9,11-12,14-15H,2-8,10H2,1H3;8,10-11,13-14H,2-7,9H2,1H3.
What are the key properties of 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile?
4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile has a molecular weight of 1121.63 g/mol, XLogP of 21.73, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylcyclohexyl)ethyl]-3-fluorobenzonitrile;4-[2-(4-ethylcyclohexyl)ethyl]-3-fluorobenzonitrile;3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzonitrile;3-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzonitrile is sourced from PubChem (CID 173399906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).