2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid

C12H13BrF3NO2 — CID 65484577

IUPAC2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
SMILESCCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-2-3-10(11(18)19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6,10,17H,2-3H2,1H3,(H,18,19)
InChIKeyIZWGXPSLOGPTAM-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid

2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 65484577) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
PubChem CID65484577
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
SMILESCCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-2-3-10(11(18)19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6,10,17H,2-3H2,1H3,(H,18,19)
InChIKeyIZWGXPSLOGPTAM-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
2-(5-bromo-2-methylanilino)pentanoic acid
CID 83038608
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]hexan-1-ol
CID 106115734
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 65484776
4-bromo-N-(6,6,6-trifluorohexan-2-yl)-2-(trifluoromethyl)aniline
CID 116534532

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid (CID 65484577) is 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid is CCCC(Nc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is IZWGXPSLOGPTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-2-3-10(11(18)19)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6,10,17H,2-3H2,1H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid?
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 340.14 g/mol, XLogP of 4.13, 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-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 65484577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).