N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide

C15H17F4NO — CID 72689731

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)C=CC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H17F4NO/c1-14(2,3)7-6-13(21)20-9-10-4-5-11(16)8-12(10)15(17,18)19/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyMLYLNZWUDXCKGW-UHFFFAOYSA-N
MW303.30 g/mol
LogP4.06
Rot. Bonds3

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide (PubChem CID 72689731) has the molecular formula C15H17F4NO and a molecular weight of 303.30 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide
PubChem CID72689731
Molecular FormulaC15H17F4NO
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)C=CC(=O)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H17F4NO/c1-14(2,3)7-6-13(21)20-9-10-4-5-11(16)8-12(10)15(17,18)19/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyMLYLNZWUDXCKGW-UHFFFAOYSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide (CID 72689731) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide is CC(C)(C)C=CC(=O)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide?
The InChIKey is MLYLNZWUDXCKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO/c1-14(2,3)7-6-13(21)20-9-10-4-5-11(16)8-12(10)15(17,18)19/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide has a molecular weight of 303.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 72689731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).