2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid

C15H13BrFNO2 — CID 11537371

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H13BrFNO2/c16-12-4-3-11(14(17)8-12)9-18-13-5-1-10(2-6-13)7-15(19)20/h1-6,8,18H,7,9H2,(H,19,20)
InChIKeyRXSAJYFPRUWFHM-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.83
Rot. Bonds5

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

2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid (PubChem CID 11537371) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
PubChem CID11537371
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H13BrFNO2/c16-12-4-3-11(14(17)8-12)9-18-13-5-1-10(2-6-13)7-15(19)20/h1-6,8,18H,7,9H2,(H,19,20)
InChIKeyRXSAJYFPRUWFHM-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
CID 43242983
2-[4-[(4-bromo-2-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64927201
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
3-[(4-bromo-2-fluorophenyl)methylamino]-N-ethylbenzamide
CID 43231490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid (CID 11537371) is 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NCc2ccc(Br)cc2F)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid?
The InChIKey is RXSAJYFPRUWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-12-4-3-11(14(17)8-12)9-18-13-5-1-10(2-6-13)7-15(19)20/h1-6,8,18H,7,9H2,(H,19,20).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid has a molecular weight of 338.18 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid is sourced from PubChem (CID 11537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).