[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate

C15H16ClF3N2O4 — CID 42898379

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H16ClF3N2O4/c1-8(25-13(23)5-6-20-9(2)22)14(24)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyHQLPQOVNBDNYCM-UHFFFAOYSA-N
MW380.75 g/mol
LogP2.76
Rot. Bonds6

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate (PubChem CID 42898379) has the molecular formula C15H16ClF3N2O4 and a molecular weight of 380.75 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
PubChem CID42898379
Molecular FormulaC15H16ClF3N2O4
Molecular Weight380.75 g/mol
Exact Mass380.08
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H16ClF3N2O4/c1-8(25-13(23)5-6-20-9(2)22)14(24)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyHQLPQOVNBDNYCM-UHFFFAOYSA-N
XLogP2.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654429
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
[(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-(1H-indol-3-yl)propanoate
CID 4884826
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethylphenoxy)propanamide
CID 53266514
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)propanoate
CID 3275818

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate (CID 42898379) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate?
The InChIKey is HQLPQOVNBDNYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O4/c1-8(25-13(23)5-6-20-9(2)22)14(24)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-acetamidopropanoate has a molecular weight of 380.75 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 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] 3-acetamidopropanoate is sourced from PubChem (CID 42898379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).