ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate

C13H13ClF3NO3 — CID 60660652

IUPACethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-2-21-12(20)6-5-11(19)18-10-4-3-8(14)7-9(10)13(15,16)17/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyKQPZTRGIIDPSEQ-UHFFFAOYSA-N
MW323.70 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate

ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 60660652) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID60660652
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Nameethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO3/c1-2-21-12(20)6-5-11(19)18-10-4-3-8(14)7-9(10)13(15,16)17/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyKQPZTRGIIDPSEQ-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(dipropylamino)propanamide
CID 109033185
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate
CID 139776728
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435620
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 30250132
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012899

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate (CID 60660652) is ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is KQPZTRGIIDPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-2-21-12(20)6-5-11(19)18-10-4-3-8(14)7-9(10)13(15,16)17/h3-4,7H,2,5-6H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate?
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 323.70 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 60660652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).