(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

C12H12F3NO — CID 3033652

IUPAC(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(C(N)=O)=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7-
InChIKeyVTXRTWRNDAIGFQ-FPLPWBNLSA-N
MW243.23 g/mol
LogP2.98
Rot. Bonds2

About (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide

(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 3033652) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID3033652
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(C(N)=O)=C(\C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7-
InChIKeyVTXRTWRNDAIGFQ-FPLPWBNLSA-N
XLogP2.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cinnamamide, N-methyl-m-(trifluoromethyl)-
CID 1527154
3-(Trifluoromethyl)cinnamide
CID 875015
3-(4-Fluorophenyl)-2-propenamide
CID 923602
Cinnamamide, alpha,beta-dimethyl-m-trifluoromethyl-, (E)-
CID 3033648
Cinnamamide, N-allyl-alpha,beta-dimethyl-m-trifluoromethyl-, (E)-
CID 3033650
Cinnamamide, alpha,beta-dimethyl-N-(2-propynyl)-m-trifluoromethyl-, (E)-
CID 3033651
Cinnamamide, N-ethyl-m-(trifluoromethyl)-
CID 6435514
Cinnamamide, N,N-dimethyl-m-(trifluoromethyl)-
CID 6435517
Cinnamamide, alpha,N-dimethyl-m-(trifluoromethyl)-
CID 6435518
Cinnamamide, alpha-methyl-m-trifluoromethyl-
CID 6435640
Cinnamamide, alpha-fluoro-
CID 6435639
(E)-N-tert-butyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2111806

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 3033652) is (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is C/C(C(N)=O)=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is VTXRTWRNDAIGFQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-7(8(2)11(16)17)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1-2H3,(H2,16,17)/b8-7-.
What are the key properties of (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 243.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 3033652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).