(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid

C11H10BrF3N2O4 — CID 121271765

IUPAC(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrF3N2O4/c1-5(2-9(18)19)16-10-7(12)3-6(11(13,14)15)4-8(10)17(20)21/h3-5,16H,2H2,1H3,(H,18,19)/t5-/m1/s1
InChIKeyCGYOYZZUBOSOQL-RXMQYKEDSA-N
MW371.11 g/mol
LogP3.65
Rot. Bonds5

About (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid

(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid (PubChem CID 121271765) has the molecular formula C11H10BrF3N2O4 and a molecular weight of 371.11 g/mol. Its IUPAC name is (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
PubChem CID121271765
Molecular FormulaC11H10BrF3N2O4
Molecular Weight371.11 g/mol
Exact Mass369.98
IUPAC Name(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
SMILESC[C@H](CC(=O)O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrF3N2O4/c1-5(2-9(18)19)16-10-7(12)3-6(11(13,14)15)4-8(10)17(20)21/h3-5,16H,2H2,1H3,(H,18,19)/t5-/m1/s1
InChIKeyCGYOYZZUBOSOQL-RXMQYKEDSA-N
XLogP3.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.11
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 124559492
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
CID 121271847

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid (CID 121271765) is (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid is C[C@H](CC(=O)O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is CGYOYZZUBOSOQL-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10BrF3N2O4/c1-5(2-9(18)19)16-10-7(12)3-6(11(13,14)15)4-8(10)17(20)21/h3-5,16H,2H2,1H3,(H,18,19)/t5-/m1/s1.
What are the key properties of (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid?
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 371.11 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 121271765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).