4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid

C11H9ClF3NO3 — CID 43579669

IUPAC4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3/c12-7-3-1-2-6(11(13,14)15)10(7)16-8(17)4-5-9(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeySEOWTNOARMJOOL-UHFFFAOYSA-N
MW295.64 g/mol
LogP3.16
Rot. Bonds4

About 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 43579669) has the molecular formula C11H9ClF3NO3 and a molecular weight of 295.64 g/mol. Its IUPAC name is 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID43579669
Molecular FormulaC11H9ClF3NO3
Molecular Weight295.64 g/mol
Exact Mass295.02
IUPAC Name4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3/c12-7-3-1-2-6(11(13,14)15)10(7)16-8(17)4-5-9(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeySEOWTNOARMJOOL-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.64
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79204589
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915268
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 60841931
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78908846
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361
3-[3-(2,6-dichloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 43241674
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 43579669) is 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is SEOWTNOARMJOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3/c12-7-3-1-2-6(11(13,14)15)10(7)16-8(17)4-5-9(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 295.64 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 43579669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).