3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

C10H7F4NO3 — CID 63049503

IUPAC3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H7F4NO3/c11-6-2-1-5(10(12,13)14)3-7(6)15-8(16)4-9(17)18/h1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyMTNZFJPEGTZXKM-UHFFFAOYSA-N
MW265.16 g/mol
LogP2.26
Rot. Bonds3

About 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 63049503) has the molecular formula C10H7F4NO3 and a molecular weight of 265.16 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID63049503
Molecular FormulaC10H7F4NO3
Molecular Weight265.16 g/mol
Exact Mass265.04
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H7F4NO3/c11-6-2-1-5(10(12,13)14)3-7(6)15-8(16)4-9(17)18/h1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyMTNZFJPEGTZXKM-UHFFFAOYSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 110480197
2-(tert-butylamino)-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 78953142
5-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]pentanamide
CID 55143429
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)acetamide
CID 63035996
3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21260376
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 120559768
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82010864
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613
2,2,3,3-tetrafluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide
CID 103733506
1-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]thiourea
CID 51000207
2-chloro-N-[5-(1,1-difluoroethyl)-2-fluorophenyl]acetamide
CID 166428369

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 63049503) is 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is MTNZFJPEGTZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO3/c11-6-2-1-5(10(12,13)14)3-7(6)15-8(16)4-9(17)18/h1-3H,4H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 265.16 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 63049503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).