1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene

C18H17F3O — CID 67342109

IUPAC1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCO/C=C(\C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H17F3O/c1-12-10-15(6-9-17(12)13(2)11-22-3)14-4-7-16(8-5-14)18(19,20)21/h4-11H,1-3H3/b13-11+
InChIKeyQJDQQQCKVCXBHR-ACCUITESSA-N
MW306.33 g/mol
LogP5.69
Rot. Bonds3

About 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene

1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 67342109) has the molecular formula C18H17F3O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID67342109
Molecular FormulaC18H17F3O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCO/C=C(\C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H17F3O/c1-12-10-15(6-9-17(12)13(2)11-22-3)14-4-7-16(8-5-14)18(19,20)21/h4-11H,1-3H3/b13-11+
InChIKeyQJDQQQCKVCXBHR-ACCUITESSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 67342109) is 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene is CO/C=C(\C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is QJDQQQCKVCXBHR-ACCUITESSA-N. The full InChI is InChI=1S/C18H17F3O/c1-12-10-15(6-9-17(12)13(2)11-22-3)14-4-7-16(8-5-14)18(19,20)21/h4-11H,1-3H3/b13-11+.
What are the key properties of 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 306.33 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-methoxyprop-1-en-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 67342109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).