methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate

C11H9ClF3NO2 — CID 103233172

IUPACmethyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c1-18-10(17)4-5-16-9-3-2-7(12)6-8(9)11(13,14)15/h2-6,16H,1H3/b5-4+
InChIKeyOCLUYPVHOZNORB-SNAWJCMRSA-N
MW279.65 g/mol
LogP3.46
Rot. Bonds3

About methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate

methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate (PubChem CID 103233172) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate
PubChem CID103233172
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Namemethyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO2/c1-18-10(17)4-5-16-9-3-2-7(12)6-8(9)11(13,14)15/h2-6,16H,1H3/b5-4+
InChIKeyOCLUYPVHOZNORB-SNAWJCMRSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-dimethoxybenzamide
CID 18892483
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3744074
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)urea
CID 108866565
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate (CID 103233172) is methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate is COC(=O)/C=C/Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate?
The InChIKey is OCLUYPVHOZNORB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-18-10(17)4-5-16-9-3-2-7(12)6-8(9)11(13,14)15/h2-6,16H,1H3/b5-4+.
What are the key properties of methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate?
methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate has a molecular weight of 279.65 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate is sourced from PubChem (CID 103233172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).