3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile

C12H13FN2 — CID 107114329

IUPAC3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCC2CC2)c1F
InChIInChI=1S/C12H13FN2/c13-12-10(6-14)2-1-3-11(12)8-15-7-9-4-5-9/h1-3,9,15H,4-5,7-8H2
InChIKeyRJBQSZTUXQRHSO-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.20
Rot. Bonds4

About 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile

3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114329) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114329
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCC2CC2)c1F
InChIInChI=1S/C12H13FN2/c13-12-10(6-14)2-1-3-11(12)8-15-7-9-4-5-9/h1-3,9,15H,4-5,7-8H2
InChIKeyRJBQSZTUXQRHSO-UHFFFAOYSA-N
XLogP2.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
CID 107118828
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
CID 107935941

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile (CID 107114329) is 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNCC2CC2)c1F.
What is the InChIKey of 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is RJBQSZTUXQRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-12-10(6-14)2-1-3-11(12)8-15-7-9-4-5-9/h1-3,9,15H,4-5,7-8H2.
What are the key properties of 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile?
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).