(5,5,5-trifluoro-4-methylpent-3-enyl)benzene

C12H13F3 — CID 131871830

IUPAC(5,5,5-trifluoro-4-methylpent-3-enyl)benzene
SMILESCC(=CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3/c1-10(12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3
InChIKeyYFQXMOUGTXJPJP-UHFFFAOYSA-N
MW214.23 g/mol
LogP4.13
Rot. Bonds3

About (5,5,5-trifluoro-4-methylpent-3-enyl)benzene

(5,5,5-trifluoro-4-methylpent-3-enyl)benzene (PubChem CID 131871830) has the molecular formula C12H13F3 and a molecular weight of 214.23 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-methylpent-3-enyl)benzene.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-methylpent-3-enyl)benzene
PubChem CID131871830
Molecular FormulaC12H13F3
Molecular Weight214.23 g/mol
Exact Mass214.10
IUPAC Name(5,5,5-trifluoro-4-methylpent-3-enyl)benzene
SMILESCC(=CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3/c1-10(12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3
InChIKeyYFQXMOUGTXJPJP-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 54.13
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 (5,5,5-trifluoro-4-methylpent-3-enyl)benzene?
The IUPAC name of (5,5,5-trifluoro-4-methylpent-3-enyl)benzene (CID 131871830) is (5,5,5-trifluoro-4-methylpent-3-enyl)benzene.
What is the SMILES notation for (5,5,5-trifluoro-4-methylpent-3-enyl)benzene?
The canonical SMILES for (5,5,5-trifluoro-4-methylpent-3-enyl)benzene is CC(=CCCc1ccccc1)C(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-methylpent-3-enyl)benzene?
The InChIKey is YFQXMOUGTXJPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3/c1-10(12(13,14)15)6-5-9-11-7-3-2-4-8-11/h2-4,6-8H,5,9H2,1H3.
What are the key properties of (5,5,5-trifluoro-4-methylpent-3-enyl)benzene?
(5,5,5-trifluoro-4-methylpent-3-enyl)benzene has a molecular weight of 214.23 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-methylpent-3-enyl)benzene is sourced from PubChem (CID 131871830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).