1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene

C17H18F2 — CID 157378701

IUPAC1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene
SMILESCC(C)CCc1ccccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2/c1-12(2)7-8-13-5-3-4-6-17(13)14-9-15(18)11-16(19)10-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyFRGYCFMAWRRDEH-UHFFFAOYSA-N
MW260.33 g/mol
LogP5.22
Rot. Bonds4

About 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene

1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene (PubChem CID 157378701) has the molecular formula C17H18F2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene
PubChem CID157378701
Molecular FormulaC17H18F2
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene
SMILESCC(C)CCc1ccccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H18F2/c1-12(2)7-8-13-5-3-4-6-17(13)14-9-15(18)11-16(19)10-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyFRGYCFMAWRRDEH-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene 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 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene?
The IUPAC name of 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene (CID 157378701) is 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene is CC(C)CCc1ccccc1-c1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene?
The InChIKey is FRGYCFMAWRRDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2/c1-12(2)7-8-13-5-3-4-6-17(13)14-9-15(18)11-16(19)10-14/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene?
1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene has a molecular weight of 260.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(3-methylbutyl)phenyl]benzene is sourced from PubChem (CID 157378701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).