2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene

C14H13F3O — CID 143192920

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene
SMILESC=C/C=C(\C=C)c1cc(C)ccc1OC(F)(F)F
InChIInChI=1S/C14H13F3O/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)18-14(15,16)17/h4-9H,1-2H2,3H3/b11-6+
InChIKeyUJJZPLSNHHWEFH-IZZDOVSWSA-N
MW254.25 g/mol
LogP4.65
Rot. Bonds4

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene

2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene (PubChem CID 143192920) has the molecular formula C14H13F3O and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene
PubChem CID143192920
Molecular FormulaC14H13F3O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene
SMILESC=C/C=C(\C=C)c1cc(C)ccc1OC(F)(F)F
InChIInChI=1S/C14H13F3O/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)18-14(15,16)17/h4-9H,1-2H2,3H3/b11-6+
InChIKeyUJJZPLSNHHWEFH-IZZDOVSWSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-penta-2,4-dien-2-yl]-2-(trifluoromethoxy)benzene
CID 137454109
[5-methyl-2-(trifluoromethoxy)phenyl]methanol
CID 67765469
4-methyl-2-methylsulfinyl-1-(trifluoromethoxy)benzene
CID 142140660
(2-bromo-4-methylphenyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 114970319
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
ethane;(7Z)-7-ethenyl-2-(2-methoxy-5-methylphenyl)-4-(trifluoromethyl)deca-7,9-dien-4-ol
CID 142813253
1-buta-1,3-dien-2-yl-2-methyl-4-(trifluoromethoxy)benzene
CID 142362556
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
4-methyl-1-methylsulfinyl-2-(trifluoromethoxy)benzene
CID 70910460
2,4-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
2-(3,4-dimethylphenyl)-4-ethenyl-1-(trifluoromethoxy)benzene
CID 172879658

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene (CID 143192920) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene is C=C/C=C(\C=C)c1cc(C)ccc1OC(F)(F)F.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene?
The InChIKey is UJJZPLSNHHWEFH-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13F3O/c1-4-6-11(5-2)12-9-10(3)7-8-13(12)18-14(15,16)17/h4-9H,1-2H2,3H3/b11-6+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene?
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene has a molecular weight of 254.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-4-methyl-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 143192920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).