4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid

C11H10F3NO4 — CID 68539752

IUPAC4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)9-4-2-1-3-8(9)7(5-10(16)17)6-15(18)19/h1-4,7H,5-6H2,(H,16,17)
InChIKeyCXMPFPMZMBDBOD-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.54
Rot. Bonds5

About 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid

4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 68539752) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID68539752
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)9-4-2-1-3-8(9)7(5-10(16)17)6-15(18)19/h1-4,7H,5-6H2,(H,16,17)
InChIKeyCXMPFPMZMBDBOD-UHFFFAOYSA-N
XLogP2.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
3-nitro-2-[2-(trifluoromethyl)phenyl]propanamide
CID 174642340
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
CID 101398030
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-3-[(3S)-4-nitro-3-[2-(trifluoromethyl)phenyl]butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 161027478
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
CID 53359289
7,7-dihydroxy-6-nitro-5-[2-(trifluoromethyl)phenyl]hept-6-en-3-one
CID 135580988

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid (CID 68539752) is 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CC(C[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is CXMPFPMZMBDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)9-4-2-1-3-8(9)7(5-10(16)17)6-15(18)19/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid?
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 277.20 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 68539752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).