[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate

C18H14Cl2F3NO4 — CID 5073487

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14Cl2F3NO4/c1-10(28-16(25)9-27-13-5-3-12(19)4-6-13)17(26)24-15-8-11(18(21,22)23)2-7-14(15)20/h2-8,10H,9H2,1H3,(H,24,26)
InChIKeyMZRPNQLXYPGPOL-UHFFFAOYSA-N
MW436.21 g/mol
LogP4.96
Rot. Bonds6

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 5073487) has the molecular formula C18H14Cl2F3NO4 and a molecular weight of 436.21 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
PubChem CID5073487
Molecular FormulaC18H14Cl2F3NO4
Molecular Weight436.21 g/mol
Exact Mass435.03
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
SMILESCC(OC(=O)COc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H14Cl2F3NO4/c1-10(28-16(25)9-27-13-5-3-12(19)4-6-13)17(26)24-15-8-11(18(21,22)23)2-7-14(15)20/h2-8,10H,9H2,1H3,(H,24,26)
InChIKeyMZRPNQLXYPGPOL-UHFFFAOYSA-N
XLogP4.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
CID 3275818
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767659
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 42898379
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1184428
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 1019991
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 18266611
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)propanamide
CID 53266514
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate (CID 5073487) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate is CC(OC(=O)COc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is MZRPNQLXYPGPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO4/c1-10(28-16(25)9-27-13-5-3-12(19)4-6-13)17(26)24-15-8-11(18(21,22)23)2-7-14(15)20/h2-8,10H,9H2,1H3,(H,24,26).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 436.21 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 5073487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).