3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile

C16H21FN2O — CID 133384912

IUPAC3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)c(F)c1
InChIInChI=1S/C16H21FN2O/c17-14-10-12(11-18)7-8-15(14)19-9-3-5-13-4-1-2-6-16(13)20/h7-8,10,13,16,19-20H,1-6,9H2
InChIKeyKPIWLTQWLYXURO-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.44
Rot. Bonds5

About 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile

3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile (PubChem CID 133384912) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
PubChem CID133384912
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)c(F)c1
InChIInChI=1S/C16H21FN2O/c17-14-10-12(11-18)7-8-15(14)19-9-3-5-13-4-1-2-6-16(13)20/h7-8,10,13,16,19-20H,1-6,9H2
InChIKeyKPIWLTQWLYXURO-UHFFFAOYSA-N
XLogP3.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
CID 133384916
4-(4-cyano-2-fluoroanilino)-N-cyclopropylbutanamide
CID 78916011
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133385081
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
4-[(3-cyclopentylpropylamino)methyl]-3-fluorobenzonitrile
CID 103823344
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 65118368
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 104712081

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile (CID 133384912) is 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile is N#Cc1ccc(NCCCC2CCCCC2O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The InChIKey is KPIWLTQWLYXURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c17-14-10-12(11-18)7-8-15(14)19-9-3-5-13-4-1-2-6-16(13)20/h7-8,10,13,16,19-20H,1-6,9H2.
What are the key properties of 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile has a molecular weight of 276.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile is sourced from PubChem (CID 133384912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).