1,3-difluoro-2-(2-methylhex-3-ynyl)benzene

C13H14F2 — CID 83925394

IUPAC1,3-difluoro-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(F)cccc1F
InChIInChI=1S/C13H14F2/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h5,7-8,10H,3,9H2,1-2H3
InChIKeyWOVQYDLCUDYSCP-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.56
Rot. Bonds2

About 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene

1,3-difluoro-2-(2-methylhex-3-ynyl)benzene (PubChem CID 83925394) has the molecular formula C13H14F2 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(2-methylhex-3-ynyl)benzene
PubChem CID83925394
Molecular FormulaC13H14F2
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Name1,3-difluoro-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(F)cccc1F
InChIInChI=1S/C13H14F2/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h5,7-8,10H,3,9H2,1-2H3
InChIKeyWOVQYDLCUDYSCP-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83931656
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
2-(3-bromo-2-methylpropyl)-1,3-difluorobenzene
CID 64671779
2-[2-(chloromethyl)butyl]-1,3-difluorobenzene
CID 114934894
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859
1,2-difluoro-3-hept-4-yn-2-ylbenzene
CID 83925511
1-(2,6-difluorophenyl)-N-propan-2-ylpropan-2-amine
CID 60942715
1-(2,6-difluorophenyl)-3-ethoxybutan-2-ol
CID 114931509
1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
CID 83926348
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 63450025
1,4-diethyl-2-(2-methylhex-3-ynyl)benzene
CID 83920970

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene (CID 83925394) is 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1c(F)cccc1F.
What is the InChIKey of 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene?
The InChIKey is WOVQYDLCUDYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2/c1-3-4-6-10(2)9-11-12(14)7-5-8-13(11)15/h5,7-8,10H,3,9H2,1-2H3.
What are the key properties of 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene?
1,3-difluoro-2-(2-methylhex-3-ynyl)benzene has a molecular weight of 208.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83925394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).