ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate

C17H15ClF3NO2 — CID 154290404

IUPACethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H15ClF3NO2/c1-2-24-16(23)14-8-3-11(9-15(14)18)10-22-13-6-4-12(5-7-13)17(19,20)21/h3-9,22H,2,10H2,1H3
InChIKeyKKXRWDHHNLFIAT-UHFFFAOYSA-N
MW357.76 g/mol
LogP5.15
Rot. Bonds5

About ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate

ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate (PubChem CID 154290404) has the molecular formula C17H15ClF3NO2 and a molecular weight of 357.76 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate
PubChem CID154290404
Molecular FormulaC17H15ClF3NO2
Molecular Weight357.76 g/mol
Exact Mass357.07
IUPAC Nameethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H15ClF3NO2/c1-2-24-16(23)14-8-3-11(9-15(14)18)10-22-13-6-4-12(5-7-13)17(19,20)21/h3-9,22H,2,10H2,1H3
InChIKeyKKXRWDHHNLFIAT-UHFFFAOYSA-N
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.76
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 65022462
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
propyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11567077
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl N-[2-[4-(dimethylamino)phenyl]-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 10434244
ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
CID 132665522
ethyl 2-chloro-4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 100589864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate (CID 154290404) is ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate is CCOC(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate?
The InChIKey is KKXRWDHHNLFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO2/c1-2-24-16(23)14-8-3-11(9-15(14)18)10-22-13-6-4-12(5-7-13)17(19,20)21/h3-9,22H,2,10H2,1H3.
What are the key properties of ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate?
ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate has a molecular weight of 357.76 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[4-(trifluoromethyl)anilino]methyl]benzoate is sourced from PubChem (CID 154290404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).