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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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).