1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene

C13H12ClF3 — CID 88787675

IUPAC1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
SMILESCC(C)=C/C=C(\Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)13(15,16)17/h3-8H,1-2H3/b12-8-
InChIKeyZFAJJBJWGYDLFC-WQLSENKSSA-N
MW260.69 g/mol
LogP5.25
Rot. Bonds2

About 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene

1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene (PubChem CID 88787675) has the molecular formula C13H12ClF3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
PubChem CID88787675
Molecular FormulaC13H12ClF3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
SMILESCC(C)=C/C=C(\Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)13(15,16)17/h3-8H,1-2H3/b12-8-
InChIKeyZFAJJBJWGYDLFC-WQLSENKSSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.69
LogP ≤ 55.25
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-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene (CID 88787675) is 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene is CC(C)=C/C=C(\Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene?
The InChIKey is ZFAJJBJWGYDLFC-WQLSENKSSA-N. The full InChI is InChI=1S/C13H12ClF3/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)13(15,16)17/h3-8H,1-2H3/b12-8-.
What are the key properties of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene?
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene has a molecular weight of 260.69 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 88787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).