methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C11H9F4NO2 — CID 134921843

IUPACmethyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,16H,1H3/b9-8+
InChIKeyVZSFNQOWSOXOSZ-CMDGGOBGSA-N
MW263.19 g/mol
LogP3.01
Rot. Bonds3

About methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate

methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 134921843) has the molecular formula C11H9F4NO2 and a molecular weight of 263.19 g/mol. Its IUPAC name is methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID134921843
Molecular FormulaC11H9F4NO2
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Namemethyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,16H,1H3/b9-8+
InChIKeyVZSFNQOWSOXOSZ-CMDGGOBGSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6249416
N-Methylanilinium trifluoroacetate
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CID 5708448
Ethyl 3-anilinocrotonate
CID 735753
ethyl (Z)-3-anilinobut-2-enoate
CID 5399016
3-Ethyl-4-(phenylamino)furan-2(5H)-one
CID 307962
Methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate
CID 2819502
3-Phenylamino-but-2-enoic acid ethyl ester
CID 94928
(Z)-3-Phenylamino-acrylic acid ethyl ester
CID 57754617
2-Methylprop-2-en-1-yl phenylcarbamate
CID 232121
Diethyl 2-((3,4-difluoroanilino)methylene)malonate
CID 389167
(Z)-Ethyl 3-((4-fluorophenyl)amino)but-2-enoate
CID 5811492

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 134921843) is methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate is COC(=O)/C(=C(/F)Nc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VZSFNQOWSOXOSZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H9F4NO2/c1-18-10(17)8(11(13,14)15)9(12)16-7-5-3-2-4-6-7/h2-6,16H,1H3/b9-8+.
What are the key properties of methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 263.19 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-anilino-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 134921843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).