2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid

C16H15BrFNO2 — CID 114871972

IUPAC2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid
SMILESCCC(Nc1ccc(Br)cc1)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H15BrFNO2/c1-2-16(15(20)21,11-4-3-5-13(18)10-11)19-14-8-6-12(17)7-9-14/h3-10,19H,2H2,1H3,(H,20,21)
InChIKeyPUIIARYVHPMBJM-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.39
Rot. Bonds5

About 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid

2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid (PubChem CID 114871972) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid
PubChem CID114871972
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid
SMILESCCC(Nc1ccc(Br)cc1)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H15BrFNO2/c1-2-16(15(20)21,11-4-3-5-13(18)10-11)19-14-8-6-12(17)7-9-14/h3-10,19H,2H2,1H3,(H,20,21)
InChIKeyPUIIARYVHPMBJM-UHFFFAOYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoroanilino)-2-(3-fluorophenyl)butanoic acid
CID 114871976
2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
CID 114871957
2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
CID 114871982
2-(3-fluorophenyl)-2-(methylamino)butanamide
CID 114871926
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500
2-(3-methylanilino)-2-(4-methylphenyl)butanoic acid
CID 60993922
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-ethyl-2-(3-fluoroanilino)butanoic acid
CID 60993028
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
N-[2-(3-fluorophenyl)-2-methylpropyl]carbamoyl bromide
CID 115194299
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-(3-fluorophenyl)-2-(2-methoxyethylamino)butanamide
CID 114872011

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid?
The IUPAC name of 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid (CID 114871972) is 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid.
What is the SMILES notation for 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid?
The canonical SMILES for 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid is CCC(Nc1ccc(Br)cc1)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid?
The InChIKey is PUIIARYVHPMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-2-16(15(20)21,11-4-3-5-13(18)10-11)19-14-8-6-12(17)7-9-14/h3-10,19H,2H2,1H3,(H,20,21).
What are the key properties of 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid?
2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid has a molecular weight of 352.20 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(3-fluorophenyl)butanoic acid is sourced from PubChem (CID 114871972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).