1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene

C15H15F3 — CID 166855001

IUPAC1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
SMILESC=C/C=C(\C=C/CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3/c1-3-5-8-12(7-4-2)13-9-6-10-14(11-13)15(16,17)18/h4-11H,2-3H2,1H3/b8-5-,12-7+
InChIKeyDTNFSRIYCXRGFU-VKLFPMIUSA-N
MW252.28 g/mol
LogP5.24
Rot. Bonds4

About 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene

1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene (PubChem CID 166855001) has the molecular formula C15H15F3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
PubChem CID166855001
Molecular FormulaC15H15F3
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
SMILESC=C/C=C(\C=C/CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3/c1-3-5-8-12(7-4-2)13-9-6-10-14(11-13)15(16,17)18/h4-11H,2-3H2,1H3/b8-5-,12-7+
InChIKeyDTNFSRIYCXRGFU-VKLFPMIUSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.28
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene (CID 166855001) is 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene is C=C/C=C(\C=C/CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene?
The InChIKey is DTNFSRIYCXRGFU-VKLFPMIUSA-N. The full InChI is InChI=1S/C15H15F3/c1-3-5-8-12(7-4-2)13-9-6-10-14(11-13)15(16,17)18/h4-11H,2-3H2,1H3/b8-5-,12-7+.
What are the key properties of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene?
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene has a molecular weight of 252.28 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 166855001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).