[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

C21H18ClF4NO3 — CID 16526158

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H18ClF4NO3/c22-15-8-5-7-14(21(24,25)26)18(15)27-17(28)12-30-19(29)20(10-3-4-11-20)13-6-1-2-9-16(13)23/h1-2,5-9H,3-4,10-12H2,(H,27,28)
InChIKeyGWYOMPPOBPFFOV-UHFFFAOYSA-N
MW443.82 g/mol
LogP5.49
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 16526158) has the molecular formula C21H18ClF4NO3 and a molecular weight of 443.82 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID16526158
Molecular FormulaC21H18ClF4NO3
Molecular Weight443.82 g/mol
Exact Mass443.09
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C21H18ClF4NO3/c22-15-8-5-7-14(21(24,25)26)18(15)27-17(28)12-30-19(29)20(10-3-4-11-20)13-6-1-2-9-16(13)23/h1-2,5-9H,3-4,10-12H2,(H,27,28)
InChIKeyGWYOMPPOBPFFOV-UHFFFAOYSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526246
(2-anilino-2-oxoethyl) 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2352376
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526239
[2-(4-iodoanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2353380
[2-(cyclopentylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661548
[2-(cycloheptylamino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 23932612
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-(4-nitroanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661574
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661547
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611350
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661544
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 7859022

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate (CID 16526158) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is GWYOMPPOBPFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4NO3/c22-15-8-5-7-14(21(24,25)26)18(15)27-17(28)12-30-19(29)20(10-3-4-11-20)13-6-1-2-9-16(13)23/h1-2,5-9H,3-4,10-12H2,(H,27,28).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 443.82 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16526158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).