[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate

C20H13ClF3NO3 — CID 7698551

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3NO3/c21-16-7-3-6-15(20(22,23)24)18(16)25-17(26)11-28-19(27)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,25,26)
InChIKeyJQPCDNCWPCGBCB-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.31
Rot. Bonds4

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 7698551) has the molecular formula C20H13ClF3NO3 and a molecular weight of 407.78 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID7698551
Molecular FormulaC20H13ClF3NO3
Molecular Weight407.78 g/mol
Exact Mass407.05
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H13ClF3NO3/c21-16-7-3-6-15(20(22,23)24)18(16)25-17(26)11-28-19(27)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,25,26)
InChIKeyJQPCDNCWPCGBCB-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668586
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 24686344
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443891
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 42975524
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 16526158
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 55315049
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] naphthalene-2-carboxylate
CID 7698478
[2-(tert-butylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507385

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate (CID 7698551) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is JQPCDNCWPCGBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3/c21-16-7-3-6-15(20(22,23)24)18(16)25-17(26)11-28-19(27)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,25,26).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 407.78 g/mol, XLogP of 5.31, 4 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] naphthalene-2-carboxylate is sourced from PubChem (CID 7698551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).