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

C12H8ClF3N2O2 — CID 5208256

IUPACmethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H8ClF3N2O2/c1-20-11(19)7(5-17)6-18-8-2-3-10(13)9(4-8)12(14,15)16/h2-4,6,18H,1H3
InChIKeyOWQQXEYHSIHKTK-UHFFFAOYSA-N
MW304.66 g/mol
LogP3.35
Rot. Bonds3

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

methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate (PubChem CID 5208256) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
PubChem CID5208256
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Namemethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H8ClF3N2O2/c1-20-11(19)7(5-17)6-18-8-2-3-10(13)9(4-8)12(14,15)16/h2-4,6,18H,1H3
InChIKeyOWQQXEYHSIHKTK-UHFFFAOYSA-N
XLogP3.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855589
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-cyclopentylprop-2-enamide
CID 108835512
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828832
ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
CID 801654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate (CID 5208256) is methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate is COC(=O)C(C#N)=CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate?
The InChIKey is OWQQXEYHSIHKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-20-11(19)7(5-17)6-18-8-2-3-10(13)9(4-8)12(14,15)16/h2-4,6,18H,1H3.
What are the key properties of methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate?
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate has a molecular weight of 304.66 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 5208256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).