1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene

C13H15F3 — CID 139667131

IUPAC1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
SMILESCc1ccc(CCC=CCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3/c1-11-6-8-12(9-7-11)5-3-2-4-10-13(14,15)16/h2,4,6-9H,3,5,10H2,1H3
InChIKeyNHURKFYWBOLEDR-UHFFFAOYSA-N
MW228.26 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene

1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene (PubChem CID 139667131) has the molecular formula C13H15F3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
PubChem CID139667131
Molecular FormulaC13H15F3
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
SMILESCc1ccc(CCC=CCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3/c1-11-6-8-12(9-7-11)5-3-2-4-10-13(14,15)16/h2,4,6-9H,3,5,10H2,1H3
InChIKeyNHURKFYWBOLEDR-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene?
The IUPAC name of 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene (CID 139667131) is 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene.
What is the SMILES notation for 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene?
The canonical SMILES for 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene is Cc1ccc(CCC=CCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene?
The InChIKey is NHURKFYWBOLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3/c1-11-6-8-12(9-7-11)5-3-2-4-10-13(14,15)16/h2,4,6-9H,3,5,10H2,1H3.
What are the key properties of 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene?
1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene has a molecular weight of 228.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene is sourced from PubChem (CID 139667131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).