2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid

C15H17FN2O2 — CID 107118828

IUPAC2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1cccc(CNCC2CCCC2C(=O)O)c1F
InChIInChI=1S/C15H17FN2O2/c16-14-10(7-17)3-1-5-12(14)9-18-8-11-4-2-6-13(11)15(19)20/h1,3,5,11,13,18H,2,4,6,8-9H2,(H,19,20)
InChIKeyFOCXJUVWRGSVSU-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.29
Rot. Bonds5

About 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid

2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 107118828) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID107118828
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid
SMILESN#Cc1cccc(CNCC2CCCC2C(=O)O)c1F
InChIInChI=1S/C15H17FN2O2/c16-14-10(7-17)3-1-5-12(14)9-18-8-11-4-2-6-13(11)15(19)20/h1,3,5,11,13,18H,2,4,6,8-9H2,(H,19,20)
InChIKeyFOCXJUVWRGSVSU-UHFFFAOYSA-N
XLogP2.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
CID 166220284
2-[[(2-methylcyclopentyl)methylamino]methyl]benzonitrile
CID 114017972
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616862
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
2-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclopentane-1-carboxylic acid
CID 115529683

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid (CID 107118828) is 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid is N#Cc1cccc(CNCC2CCCC2C(=O)O)c1F.
What is the InChIKey of 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is FOCXJUVWRGSVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-10(7-17)3-1-5-12(14)9-18-8-11-4-2-6-13(11)15(19)20/h1,3,5,11,13,18H,2,4,6,8-9H2,(H,19,20).
What are the key properties of 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid?
2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyano-2-fluorophenyl)methylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 107118828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).