1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene

C17H14F6 — CID 163492269

IUPAC1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
SMILESCc1cccc(C(F)(F)C(F)(F)C(F)(F)c2cccc(C)c2)c1
InChIInChI=1S/C17H14F6/c1-11-5-3-7-13(9-11)15(18,19)17(22,23)16(20,21)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyCNRIZSDDEVTRAE-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.82
Rot. Bonds4

About 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene

1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene (PubChem CID 163492269) has the molecular formula C17H14F6 and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
PubChem CID163492269
Molecular FormulaC17H14F6
Molecular Weight332.29 g/mol
Exact Mass332.10
IUPAC Name1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
SMILESCc1cccc(C(F)(F)C(F)(F)C(F)(F)c2cccc(C)c2)c1
InChIInChI=1S/C17H14F6/c1-11-5-3-7-13(9-11)15(18,19)17(22,23)16(20,21)14-8-4-6-12(2)10-14/h3-10H,1-2H3
InChIKeyCNRIZSDDEVTRAE-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene?
The IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene (CID 163492269) is 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene.
What is the SMILES notation for 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene?
The canonical SMILES for 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene is Cc1cccc(C(F)(F)C(F)(F)C(F)(F)c2cccc(C)c2)c1.
What is the InChIKey of 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene?
The InChIKey is CNRIZSDDEVTRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6/c1-11-5-3-7-13(9-11)15(18,19)17(22,23)16(20,21)14-8-4-6-12(2)10-14/h3-10H,1-2H3.
What are the key properties of 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene?
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene has a molecular weight of 332.29 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene is sourced from PubChem (CID 163492269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).