2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile

C15H19FN2O — CID 99610411

IUPAC2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1cc(CN[C@H]2CCCC[C@H]2CO)ccc1F
InChIInChI=1S/C15H19FN2O/c16-14-6-5-11(7-13(14)8-17)9-18-15-4-2-1-3-12(15)10-19/h5-7,12,15,18-19H,1-4,9-10H2/t12-,15-/m0/s1
InChIKeyBIQMCOHWEDKXMK-WFASDCNBSA-N
MW262.33 g/mol
LogP2.34
Rot. Bonds4

About 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile

2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile (PubChem CID 99610411) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
PubChem CID99610411
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1cc(CN[C@H]2CCCC[C@H]2CO)ccc1F
InChIInChI=1S/C15H19FN2O/c16-14-6-5-11(7-13(14)8-17)9-18-15-4-2-1-3-12(15)10-19/h5-7,12,15,18-19H,1-4,9-10H2/t12-,15-/m0/s1
InChIKeyBIQMCOHWEDKXMK-WFASDCNBSA-N
XLogP2.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
[2-[(3,4-dibromophenyl)methylamino]cyclohexyl]methanol
CID 113255328
2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971
[2-[(3-fluoro-4-methoxyphenyl)methylamino]cyclopentyl]methanol
CID 103700320
[2-[(3,5-difluorophenyl)methylamino]cyclopentyl]methanol
CID 113338463
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
[2-[(4-cyclopropylphenyl)methylamino]cyclopentyl]methanol
CID 106359397
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]cyclopentyl]methanol
CID 103838416
2-fluoro-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107880435

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile (CID 99610411) is 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile is N#Cc1cc(CN[C@H]2CCCC[C@H]2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
The InChIKey is BIQMCOHWEDKXMK-WFASDCNBSA-N. The full InChI is InChI=1S/C15H19FN2O/c16-14-6-5-11(7-13(14)8-17)9-18-15-4-2-1-3-12(15)10-19/h5-7,12,15,18-19H,1-4,9-10H2/t12-,15-/m0/s1.
What are the key properties of 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile?
2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 99610411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).