(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid

C12H11F3O3 — CID 95048187

IUPAC(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
SMILESCC[C@H](C(=O)O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-2-9(11(17)18)10(16)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyFGGCOSMBTHOIKP-VIFPVBQESA-N
MW260.21 g/mol
LogP3.00
Rot. Bonds4

About (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid

(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid (PubChem CID 95048187) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
PubChem CID95048187
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
SMILESCC[C@H](C(=O)O)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-2-9(11(17)18)10(16)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyFGGCOSMBTHOIKP-VIFPVBQESA-N
XLogP3.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
2-(hydroxymethyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 116996896
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
ethyl 7-oxo-6-[3-(trifluoromethyl)benzoyl]octanoate
CID 57444486
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
2-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 14116647
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid?
The IUPAC name of (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid (CID 95048187) is (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid.
What is the SMILES notation for (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid?
The canonical SMILES for (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid is CC[C@H](C(=O)O)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid?
The InChIKey is FGGCOSMBTHOIKP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-9(11(17)18)10(16)7-4-3-5-8(6-7)12(13,14)15/h3-6,9H,2H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid?
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid has a molecular weight of 260.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid is sourced from PubChem (CID 95048187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).