[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C19H21ClF3NO3 — CID 55416644

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF3NO3/c1-10(27-17(25)8-13-7-11-2-3-12(13)6-11)18(26)24-16-5-4-14(20)9-15(16)19(21,22)23/h4-5,9-13H,2-3,6-8H2,1H3,(H,24,26)
InChIKeyDBBDXNKFLBSIOR-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.06
Rot. Bonds5

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 55416644) has the molecular formula C19H21ClF3NO3 and a molecular weight of 403.83 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID55416644
Molecular FormulaC19H21ClF3NO3
Molecular Weight403.83 g/mol
Exact Mass403.12
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C19H21ClF3NO3/c1-10(27-17(25)8-13-7-11-2-3-12(13)6-11)18(26)24-16-5-4-14(20)9-15(16)19(21,22)23/h4-5,9-13H,2-3,6-8H2,1H3,(H,24,26)
InChIKeyDBBDXNKFLBSIOR-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate with MolForge

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Related Compounds

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427601
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738294
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932942
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556508
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 2202420
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 55416644) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is DBBDXNKFLBSIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO3/c1-10(27-17(25)8-13-7-11-2-3-12(13)6-11)18(26)24-16-5-4-14(20)9-15(16)19(21,22)23/h4-5,9-13H,2-3,6-8H2,1H3,(H,24,26).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 403.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 55416644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).