1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene

C14H15F3 — CID 44604603

IUPAC1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene
SMILESC=CCC/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3/c1-3-4-5-11(2)10-12-6-8-13(9-7-12)14(15,16)17/h3,6-10H,1,4-5H2,2H3/b11-10+
InChIKeyKJBRXRRLXIXQBD-ZHACJKMWSA-N
MW240.27 g/mol
LogP5.07
Rot. Bonds4

About 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene

1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene (PubChem CID 44604603) has the molecular formula C14H15F3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene
PubChem CID44604603
Molecular FormulaC14H15F3
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene
SMILESC=CCC/C(C)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3/c1-3-4-5-11(2)10-12-6-8-13(9-7-12)14(15,16)17/h3,6-10H,1,4-5H2,2H3/b11-10+
InChIKeyKJBRXRRLXIXQBD-ZHACJKMWSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79341054
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 114974910
1-oct-7-en-2-yl-4-(trifluoromethyl)benzene
CID 134981740
1-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]-4-(trifluoromethyl)benzene
CID 156513207
1-[(1E)-buta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 11148298
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
CID 22975197
(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 153347012
ethane;(5Z)-5-methylhepta-1,5-diene
CID 142997772

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene (CID 44604603) is 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene is C=CCC/C(C)=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene?
The InChIKey is KJBRXRRLXIXQBD-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H15F3/c1-3-4-5-11(2)10-12-6-8-13(9-7-12)14(15,16)17/h3,6-10H,1,4-5H2,2H3/b11-10+.
What are the key properties of 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene?
1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene has a molecular weight of 240.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-2-methylhexa-1,5-dienyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 44604603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).