4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile

C21H28FN — CID 57323604

IUPAC4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(CC2CCCCC2)C2CCCCC2)c(F)c1
InChIInChI=1S/C21H28FN/c22-21-14-17(15-23)11-12-19(21)20(18-9-5-2-6-10-18)13-16-7-3-1-4-8-16/h11-12,14,16,18,20H,1-10,13H2
InChIKeyLCEBTUMIYONNTP-UHFFFAOYSA-N
MW313.46 g/mol
LogP6.33
Rot. Bonds4

About 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile

4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile (PubChem CID 57323604) has the molecular formula C21H28FN and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile
PubChem CID57323604
Molecular FormulaC21H28FN
Molecular Weight313.46 g/mol
Exact Mass313.22
IUPAC Name4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(CC2CCCCC2)C2CCCCC2)c(F)c1
InChIInChI=1S/C21H28FN/c22-21-14-17(15-23)11-12-19(21)20(18-9-5-2-6-10-18)13-16-7-3-1-4-8-16/h11-12,14,16,18,20H,1-10,13H2
InChIKeyLCEBTUMIYONNTP-UHFFFAOYSA-N
XLogP6.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.46
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclohexyl-2-(2,4-difluorophenyl)ethanamine
CID 80502991
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
1-(1-bromo-2-cyclohexylethyl)-2,4-difluorobenzene
CID 63442452
[2-bromo-2-(2,4-difluorophenyl)ethyl]cycloheptane
CID 114458717
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
CID 115766674
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
1-(4-chloro-2-fluorophenyl)-2-cyclohexylethanol
CID 63083124
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile (CID 57323604) is 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile is N#Cc1ccc(C(CC2CCCCC2)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile?
The InChIKey is LCEBTUMIYONNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN/c22-21-14-17(15-23)11-12-19(21)20(18-9-5-2-6-10-18)13-16-7-3-1-4-8-16/h11-12,14,16,18,20H,1-10,13H2.
What are the key properties of 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile?
4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile has a molecular weight of 313.46 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dicyclohexylethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 57323604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).