2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile

C15H19FN2O — CID 107114776

IUPAC2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCCCC2O)c1F
InChIInChI=1S/C15H19FN2O/c16-15-11(9-17)5-4-6-12(15)10-18-13-7-2-1-3-8-14(13)19/h4-6,13-14,18-19H,1-3,7-8,10H2
InChIKeyNMKJXNQUUVMTHX-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.48
Rot. Bonds3

About 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile

2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile (PubChem CID 107114776) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
PubChem CID107114776
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2CCCCCC2O)c1F
InChIInChI=1S/C15H19FN2O/c16-15-11(9-17)5-4-6-12(15)10-18-13-7-2-1-3-8-14(13)19/h4-6,13-14,18-19H,1-3,7-8,10H2
InChIKeyNMKJXNQUUVMTHX-UHFFFAOYSA-N
XLogP2.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-hydroxycyclopentyl)amino]methyl]benzonitrile
CID 115768010
2-fluoro-3-[[(2-methoxycyclopentyl)amino]methyl]benzonitrile
CID 107114541
2-[(2-fluoro-3-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 104791760
3-[[(2-cyclopropyloxolan-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 103580964
2-[(2-hydroxyphenyl)methylamino]cycloheptan-1-ol
CID 113394671
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
2-[(2-fluorophenyl)methylamino]cyclopentan-1-ol
CID 60713458
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile (CID 107114776) is 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile is N#Cc1cccc(CNC2CCCCCC2O)c1F.
What is the InChIKey of 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile?
The InChIKey is NMKJXNQUUVMTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O/c16-15-11(9-17)5-4-6-12(15)10-18-13-7-2-1-3-8-14(13)19/h4-6,13-14,18-19H,1-3,7-8,10H2.
What are the key properties of 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile?
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107114776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).