(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

C19H22F3NO — CID 24760851

IUPAC(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H22F3NO/c1-13-5-4-12-18(2,3)16(13)10-11-17(24)23-15-8-6-14(7-9-15)19(20,21)22/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b11-10+
InChIKeyKIJOAIYHASMUMU-ZHACJKMWSA-N
MW337.39 g/mol
LogP5.73
Rot. Bonds3

About (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide

(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (PubChem CID 24760851) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
PubChem CID24760851
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
SMILESCC1=C(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)(C)CCC1
InChIInChI=1S/C19H22F3NO/c1-13-5-4-12-18(2,3)16(13)10-11-17(24)23-15-8-6-14(7-9-15)19(20,21)22/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b11-10+
InChIKeyKIJOAIYHASMUMU-ZHACJKMWSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.73
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 (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide (CID 24760851) is (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is CC1=C(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)(C)CCC1.
What is the InChIKey of (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
The InChIKey is KIJOAIYHASMUMU-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-13-5-4-12-18(2,3)16(13)10-11-17(24)23-15-8-6-14(7-9-15)19(20,21)22/h6-11H,4-5,12H2,1-3H3,(H,23,24)/b11-10+.
What are the key properties of (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide?
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide has a molecular weight of 337.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide is sourced from PubChem (CID 24760851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).