[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H14ClF4NO3 — CID 7767433

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESC[C@@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClF4NO3/c1-10(17(26)24-15-6-5-13(20)9-14(15)19)27-16(25)8-11-3-2-4-12(7-11)18(21,22)23/h2-7,9-10H,8H2,1H3,(H,24,26)/t10-/m1/s1
InChIKeyKYCSLOYQVQJNDW-SNVBAGLBSA-N
MW403.76 g/mol
LogP4.61
Rot. Bonds5

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 7767433) has the molecular formula C18H14ClF4NO3 and a molecular weight of 403.76 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID7767433
Molecular FormulaC18H14ClF4NO3
Molecular Weight403.76 g/mol
Exact Mass403.06
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESC[C@@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClF4NO3/c1-10(17(26)24-15-6-5-13(20)9-14(15)19)27-16(25)8-11-3-2-4-12(7-11)18(21,22)23/h2-7,9-10H,8H2,1H3,(H,24,26)/t10-/m1/s1
InChIKeyKYCSLOYQVQJNDW-SNVBAGLBSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589755
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589753
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3550366
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984660
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 7767433) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate is C[C@@H](OC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is KYCSLOYQVQJNDW-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14ClF4NO3/c1-10(17(26)24-15-6-5-13(20)9-14(15)19)27-16(25)8-11-3-2-4-12(7-11)18(21,22)23/h2-7,9-10H,8H2,1H3,(H,24,26)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 403.76 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 7767433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).