4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid

C12H8ClF6NO3 — CID 42645105

IUPAC4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H8ClF6NO3/c13-10-6(12(17,18)19)3-5(11(14,15)16)4-7(10)20-8(21)1-2-9(22)23/h3-4H,1-2H2,(H,20,21)(H,22,23)
InChIKeyBVMXRVQOVHVRLV-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.18
Rot. Bonds4

About 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 42645105) has the molecular formula C12H8ClF6NO3 and a molecular weight of 363.64 g/mol. Its IUPAC name is 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID42645105
Molecular FormulaC12H8ClF6NO3
Molecular Weight363.64 g/mol
Exact Mass363.01
IUPAC Name4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C12H8ClF6NO3/c13-10-6(12(17,18)19)3-5(11(14,15)16)4-7(10)20-8(21)1-2-9(22)23/h3-4H,1-2H2,(H,20,21)(H,22,23)
InChIKeyBVMXRVQOVHVRLV-UHFFFAOYSA-N
XLogP4.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
CID 163794204
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-[2,4-bis(trifluoromethyl)phenyl]butanamide
CID 90927396
N-[2-bromo-3,5-bis(trifluoromethyl)phenyl]acetamide
CID 23275300
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
4-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 60723512
N-[2-chloro-3-[(2-pyridin-2-ylsulfanylacetyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 3877586

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 42645105) is 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is BVMXRVQOVHVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF6NO3/c13-10-6(12(17,18)19)3-5(11(14,15)16)4-7(10)20-8(21)1-2-9(22)23/h3-4H,1-2H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 363.64 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3,5-bis(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 42645105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).