1,3-difluoro-5-(4-methylhexan-3-yl)benzene

C13H18F2 — CID 91575659

IUPAC1,3-difluoro-5-(4-methylhexan-3-yl)benzene
SMILESCCC(C)C(CC)c1cc(F)cc(F)c1
InChIInChI=1S/C13H18F2/c1-4-9(3)13(5-2)10-6-11(14)8-12(15)7-10/h6-9,13H,4-5H2,1-3H3
InChIKeyKTQUDJYVPJOMON-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.50
Rot. Bonds4

About 1,3-difluoro-5-(4-methylhexan-3-yl)benzene

1,3-difluoro-5-(4-methylhexan-3-yl)benzene (PubChem CID 91575659) has the molecular formula C13H18F2 and a molecular weight of 212.28 g/mol. Its IUPAC name is 1,3-difluoro-5-(4-methylhexan-3-yl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(4-methylhexan-3-yl)benzene
PubChem CID91575659
Molecular FormulaC13H18F2
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Name1,3-difluoro-5-(4-methylhexan-3-yl)benzene
SMILESCCC(C)C(CC)c1cc(F)cc(F)c1
InChIInChI=1S/C13H18F2/c1-4-9(3)13(5-2)10-6-11(14)8-12(15)7-10/h6-9,13H,4-5H2,1-3H3
InChIKeyKTQUDJYVPJOMON-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(3,5-difluorophenyl)-3-methyl-N-propylpentan-1-amine
CID 79443679
N-[2-(3,5-difluorophenyl)-3-methylpentyl]cyclopropanamine
CID 79443918
2-(3,5-difluorophenyl)-3-methylpentanenitrile
CID 79446877
2-(3,5-difluorophenyl)butane-1,3-diamine
CID 57152916
2-(3,5-difluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107887170
2-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 79446365
1-(3-bromo-5-fluorophenyl)-2-methylbutan-1-amine
CID 79446725
1-fluoro-3-(2-methylpentan-3-yl)benzene
CID 20795498
4-(4-methylhexan-3-yl)phenol
CID 123259382
1-(2,2-dimethylpentan-3-yl)-3,5-difluorobenzene
CID 58063354
N-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-methylpentan-3-amine
CID 134331308
1-(3,5-difluorophenyl)propylhydrazine
CID 53402270

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(4-methylhexan-3-yl)benzene?
The IUPAC name of 1,3-difluoro-5-(4-methylhexan-3-yl)benzene (CID 91575659) is 1,3-difluoro-5-(4-methylhexan-3-yl)benzene.
What is the SMILES notation for 1,3-difluoro-5-(4-methylhexan-3-yl)benzene?
The canonical SMILES for 1,3-difluoro-5-(4-methylhexan-3-yl)benzene is CCC(C)C(CC)c1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-(4-methylhexan-3-yl)benzene?
The InChIKey is KTQUDJYVPJOMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2/c1-4-9(3)13(5-2)10-6-11(14)8-12(15)7-10/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 1,3-difluoro-5-(4-methylhexan-3-yl)benzene?
1,3-difluoro-5-(4-methylhexan-3-yl)benzene has a molecular weight of 212.28 g/mol, XLogP of 4.50, 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-(4-methylhexan-3-yl)benzene is sourced from PubChem (CID 91575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).