1,1-difluoroheptylbenzene

C13H18F2 — CID 12070547

IUPAC1,1-difluoroheptylbenzene
SMILESCCCCCCC(F)(F)c1ccccc1
InChIInChI=1S/C13H18F2/c1-2-3-4-8-11-13(14,15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyXZYDFPLWVNGNNF-UHFFFAOYSA-N
MW212.28 g/mol
LogP4.75
Rot. Bonds6

About 1,1-difluoroheptylbenzene

1,1-difluoroheptylbenzene (PubChem CID 12070547) has the molecular formula C13H18F2 and a molecular weight of 212.28 g/mol. Its IUPAC name is 1,1-difluoroheptylbenzene.

Molecular Properties

Compound Name1,1-difluoroheptylbenzene
PubChem CID12070547
Molecular FormulaC13H18F2
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Name1,1-difluoroheptylbenzene
SMILESCCCCCCC(F)(F)c1ccccc1
InChIInChI=1S/C13H18F2/c1-2-3-4-8-11-13(14,15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyXZYDFPLWVNGNNF-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

15-phenylnonacosan-15-ylbenzene
CID 141310981
2-fluoro-2-phenyldodecan-1-amine
CID 115918070
1,1-diphenyldodecan-1-amine
CID 19925745
5-butylhexadecan-5-ylbenzene
CID 173084700
1,1-diphenylhexan-1-amine
CID 20568221
2-phenyldecan-2-amine
CID 63408050
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
2,3,3,4,4-pentafluoro-2-phenyldecane-1,1,1-triol
CID 151575532
tert-butylbenzene;hexane
CID 175254424
(1-chloro-2-phenylundecan-2-yl)benzene
CID 152536169

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroheptylbenzene?
The IUPAC name of 1,1-difluoroheptylbenzene (CID 12070547) is 1,1-difluoroheptylbenzene.
What is the SMILES notation for 1,1-difluoroheptylbenzene?
The canonical SMILES for 1,1-difluoroheptylbenzene is CCCCCCC(F)(F)c1ccccc1.
What is the InChIKey of 1,1-difluoroheptylbenzene?
The InChIKey is XZYDFPLWVNGNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2/c1-2-3-4-8-11-13(14,15)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of 1,1-difluoroheptylbenzene?
1,1-difluoroheptylbenzene has a molecular weight of 212.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroheptylbenzene is sourced from PubChem (CID 12070547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).