(2-cyano-4-fluorophenyl)methylcarbamic acid

C9H7FN2O2 — CID 67439404

IUPAC(2-cyano-4-fluorophenyl)methylcarbamic acid
SMILESN#Cc1cc(F)ccc1CNC(=O)O
InChIInChI=1S/C9H7FN2O2/c10-8-2-1-6(5-12-9(13)14)7(3-8)4-11/h1-3,12H,5H2,(H,13,14)
InChIKeyQPJHXNCNBFZFDM-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.46
Rot. Bonds2

About (2-cyano-4-fluorophenyl)methylcarbamic acid

(2-cyano-4-fluorophenyl)methylcarbamic acid (PubChem CID 67439404) has the molecular formula C9H7FN2O2 and a molecular weight of 194.17 g/mol. Its IUPAC name is (2-cyano-4-fluorophenyl)methylcarbamic acid.

Molecular Properties

Compound Name(2-cyano-4-fluorophenyl)methylcarbamic acid
PubChem CID67439404
Molecular FormulaC9H7FN2O2
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name(2-cyano-4-fluorophenyl)methylcarbamic acid
SMILESN#Cc1cc(F)ccc1CNC(=O)O
InChIInChI=1S/C9H7FN2O2/c10-8-2-1-6(5-12-9(13)14)7(3-8)4-11/h1-3,12H,5H2,(H,13,14)
InChIKeyQPJHXNCNBFZFDM-UHFFFAOYSA-N
XLogP1.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
CID 115172177
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
2-benzyl-5-fluorobenzonitrile
CID 166114436
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
CID 173324167
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-fluorophenyl)methylcarbamic acid?
The IUPAC name of (2-cyano-4-fluorophenyl)methylcarbamic acid (CID 67439404) is (2-cyano-4-fluorophenyl)methylcarbamic acid.
What is the SMILES notation for (2-cyano-4-fluorophenyl)methylcarbamic acid?
The canonical SMILES for (2-cyano-4-fluorophenyl)methylcarbamic acid is N#Cc1cc(F)ccc1CNC(=O)O.
What is the InChIKey of (2-cyano-4-fluorophenyl)methylcarbamic acid?
The InChIKey is QPJHXNCNBFZFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c10-8-2-1-6(5-12-9(13)14)7(3-8)4-11/h1-3,12H,5H2,(H,13,14).
What are the key properties of (2-cyano-4-fluorophenyl)methylcarbamic acid?
(2-cyano-4-fluorophenyl)methylcarbamic acid has a molecular weight of 194.17 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-fluorophenyl)methylcarbamic acid is sourced from PubChem (CID 67439404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).