(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid

C13H10BrFN2O2 — CID 87580144

IUPAC(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid
SMILESO=C(O)N(Cc1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C13H10BrFN2O2/c14-12-3-1-2-10(16-12)8-17(13(18)19)11-6-4-9(15)5-7-11/h1-7H,8H2,(H,18,19)
InChIKeyLIJQVMLGWKDFBF-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.67
Rot. Bonds3

About (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid

(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid (PubChem CID 87580144) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid.

Molecular Properties

Compound Name(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid
PubChem CID87580144
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid
SMILESO=C(O)N(Cc1cccc(Br)n1)c1ccc(F)cc1
InChIInChI=1S/C13H10BrFN2O2/c14-12-3-1-2-10(16-12)8-17(13(18)19)11-6-4-9(15)5-7-11/h1-7H,8H2,(H,18,19)
InChIKeyLIJQVMLGWKDFBF-UHFFFAOYSA-N
XLogP3.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-N-methyl-1-phenylmethanamine
CID 130604297
(6-bromo-2-pyridinyl)methyl-(2-methoxyethyl)carbamic acid
CID 87067233
3-bromo-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 55889351
6-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 106904017
1-(6-bromo-2-pyridinyl)-N-methoxy-N-methylmethanamine
CID 126996740
(6-bromo-2-pyridinyl)methylcarbamic acid
CID 87415721
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
(6-bromo-2-pyridinyl)-(2,2-dimethylpropyl)carbamic acid
CID 87063962
N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)quinoline-2-carboxamide
CID 51121562
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 87028346
4,4-difluoro-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 122156566
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid?
The IUPAC name of (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid (CID 87580144) is (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid.
What is the SMILES notation for (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid?
The canonical SMILES for (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid is O=C(O)N(Cc1cccc(Br)n1)c1ccc(F)cc1.
What is the InChIKey of (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid?
The InChIKey is LIJQVMLGWKDFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-12-3-1-2-10(16-12)8-17(13(18)19)11-6-4-9(15)5-7-11/h1-7H,8H2,(H,18,19).
What are the key properties of (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid?
(6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid has a molecular weight of 325.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridinyl)methyl-(4-fluorophenyl)carbamic acid is sourced from PubChem (CID 87580144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).