2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile

C14H17FN2O — CID 103859971

IUPAC2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNC2CCC(O)CC2)ccc1F
InChIInChI=1S/C14H17FN2O/c15-14-6-1-10(7-11(14)8-16)9-17-12-2-4-13(18)5-3-12/h1,6-7,12-13,17-18H,2-5,9H2
InChIKeyBCLJPHWROLRCFY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.09
Rot. Bonds3

About 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile

2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile (PubChem CID 103859971) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
PubChem CID103859971
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
SMILESN#Cc1cc(CNC2CCC(O)CC2)ccc1F
InChIInChI=1S/C14H17FN2O/c15-14-6-1-10(7-11(14)8-16)9-17-12-2-4-13(18)5-3-12/h1,6-7,12-13,17-18H,2-5,9H2
InChIKeyBCLJPHWROLRCFY-UHFFFAOYSA-N
XLogP2.09
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140
2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 99610411
5-[[2-[(cyclopropylamino)methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883281
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
4-[[4-(hydroxymethyl)phenyl]methylamino]cyclohexan-1-ol
CID 107229822
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
CID 107880293
4-[(4-cyclopropylphenyl)methylamino]cyclohexan-1-ol
CID 79979753
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile (CID 103859971) is 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile is N#Cc1cc(CNC2CCC(O)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile?
The InChIKey is BCLJPHWROLRCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-14-6-1-10(7-11(14)8-16)9-17-12-2-4-13(18)5-3-12/h1,6-7,12-13,17-18H,2-5,9H2.
What are the key properties of 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103859971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).