2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid

C15H13BrFNO2 — CID 62110835

IUPAC2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid
SMILESO=C(O)C(NCc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H13BrFNO2/c16-12-7-6-11(13(17)8-12)9-18-14(15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyCVBITMNGLMTEGK-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.50
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid

2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid (PubChem CID 62110835) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid
PubChem CID62110835
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid
SMILESO=C(O)C(NCc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H13BrFNO2/c16-12-7-6-11(13(17)8-12)9-18-14(15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyCVBITMNGLMTEGK-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43693292
(2R)-2-[(2-fluorophenyl)methylamino]-2-(4-hydroxyphenyl)acetic acid
CID 166226941
2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-phenylacetic acid
CID 79883687
2-[(2-ethylphenyl)methylamino]-2-phenylacetic acid
CID 62392789
(2R)-2-[(2-fluorophenyl)methylamino]-2-phenylacetamide
CID 33473493
4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
CID 116553131
2-(2-fluoroethylamino)-2-phenylacetic acid
CID 80695440
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate
CID 71192085
2-anilino-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54890074
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid (CID 62110835) is 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid is O=C(O)C(NCc1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid?
The InChIKey is CVBITMNGLMTEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-12-7-6-11(13(17)8-12)9-18-14(15(19)20)10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid?
2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid has a molecular weight of 338.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 62110835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).