1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene

C15H19F — CID 83931656

IUPAC1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1cc(C)c(C)cc1F
InChIInChI=1S/C15H19F/c1-5-6-7-11(2)8-14-9-12(3)13(4)10-15(14)16/h9-11H,5,8H2,1-4H3
InChIKeyORDKLHGDGNWVQM-UHFFFAOYSA-N
MW218.31 g/mol
LogP4.03
Rot. Bonds2

About 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene

1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene (PubChem CID 83931656) has the molecular formula C15H19F and a molecular weight of 218.31 g/mol. Its IUPAC name is 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
PubChem CID83931656
Molecular FormulaC15H19F
Molecular Weight218.31 g/mol
Exact Mass218.15
IUPAC Name1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1cc(C)c(C)cc1F
InChIInChI=1S/C15H19F/c1-5-6-7-11(2)8-14-9-12(3)13(4)10-15(14)16/h9-11H,5,8H2,1-4H3
InChIKeyORDKLHGDGNWVQM-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 54.03
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

1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83928251
1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
CID 83939358
1,4-diethyl-2-(2-methylhex-3-ynyl)benzene
CID 83920970
1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene
CID 83922757
1-fluoro-4,5-dimethyl-2-[(Z)-2-methylpent-3-enyl]benzene
CID 83931670
1,4-difluoro-2-methyl-5-(2-methylpropyl)benzene
CID 134572668
1-fluoro-2-(fluoromethyl)-4,5-dimethylbenzene
CID 118836013
2-ethyl-4-methoxy-1-(2-methylhex-3-ynyl)benzene
CID 83941584
1-chloro-2,4-diethoxy-5-(2-methylhex-3-ynyl)benzene
CID 83943459
1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
CID 83926348
4-(2-aminopropyl)-5-fluoro-2-methylphenol
CID 117279524
1-(5-chloro-2-fluoro-4-methylphenyl)propan-2-amine
CID 117290515

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene (CID 83931656) is 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1cc(C)c(C)cc1F.
What is the InChIKey of 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene?
The InChIKey is ORDKLHGDGNWVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F/c1-5-6-7-11(2)8-14-9-12(3)13(4)10-15(14)16/h9-11H,5,8H2,1-4H3.
What are the key properties of 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene?
1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene has a molecular weight of 218.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83931656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).