5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid

C12H11ClF3NO3 — CID 116698761

IUPAC5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c13-8-4-7(12(14,15)16)5-9(6-8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKeyAQYKVJIXEOAPFC-UHFFFAOYSA-N
MW309.67 g/mol
LogP3.55
Rot. Bonds5

About 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid

5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid (PubChem CID 116698761) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
PubChem CID116698761
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO3/c13-8-4-7(12(14,15)16)5-9(6-8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKeyAQYKVJIXEOAPFC-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
7-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]heptanamide
CID 116699799
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
5-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 116699763
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
CID 117108467
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
5-(4-amino-3,5-dichloroanilino)-5-oxopentanoic acid
CID 881207
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
4-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]butanamide
CID 65491997

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid (CID 116698761) is 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The InChIKey is AQYKVJIXEOAPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c13-8-4-7(12(14,15)16)5-9(6-8)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20).
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid?
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid has a molecular weight of 309.67 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 116698761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).