2-ethynyl-1-fluoro-3,5-dimethylbenzene

C10H9F — CID 106882406

IUPAC2-ethynyl-1-fluoro-3,5-dimethylbenzene
SMILESC#Cc1c(C)cc(C)cc1F
InChIInChI=1S/C10H9F/c1-4-9-8(3)5-7(2)6-10(9)11/h1,5-6H,2-3H3
InChIKeyBSNYTACYIHVMFT-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.42
Rot. Bonds

About 2-ethynyl-1-fluoro-3,5-dimethylbenzene

2-ethynyl-1-fluoro-3,5-dimethylbenzene (PubChem CID 106882406) has the molecular formula C10H9F and a molecular weight of 148.18 g/mol. Its IUPAC name is 2-ethynyl-1-fluoro-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-ethynyl-1-fluoro-3,5-dimethylbenzene
PubChem CID106882406
Molecular FormulaC10H9F
Molecular Weight148.18 g/mol
Exact Mass148.07
IUPAC Name2-ethynyl-1-fluoro-3,5-dimethylbenzene
SMILESC#Cc1c(C)cc(C)cc1F
InChIInChI=1S/C10H9F/c1-4-9-8(3)5-7(2)6-10(9)11/h1,5-6H,2-3H3
InChIKeyBSNYTACYIHVMFT-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 52.42
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

1,2-diethynyl-3,5-dimethylbenzene
CID 139658903
2-ethynyl-1,3,4-trifluoro-5-methylbenzene
CID 53249704
2-ethynyl-1-fluoro-3-methyl-5-phenylbenzene
CID 134377831
3-(2-fluoro-4,6-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 106882145
4-(2-fluoro-4,6-dimethylphenyl)but-3-yn-1-ol
CID 106882135
2,6-difluoro-4-methylphenol;prop-1-yne
CID 143527577
2-ethynyl-1-[(4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 19106438
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
2-[2-[3,5-difluoro-4-[2-(3,4,5-trimethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-methylbenzene
CID 21359869
2-bromo-1-fluoro-3,5-dimethylbenzene;ethane
CID 142302945
2-[2-(2,6-difluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-5-(2-methylcyclopropyl)benzene
CID 21359850
CID 144806033
CID 144806033

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-fluoro-3,5-dimethylbenzene?
The IUPAC name of 2-ethynyl-1-fluoro-3,5-dimethylbenzene (CID 106882406) is 2-ethynyl-1-fluoro-3,5-dimethylbenzene.
What is the SMILES notation for 2-ethynyl-1-fluoro-3,5-dimethylbenzene?
The canonical SMILES for 2-ethynyl-1-fluoro-3,5-dimethylbenzene is C#Cc1c(C)cc(C)cc1F.
What is the InChIKey of 2-ethynyl-1-fluoro-3,5-dimethylbenzene?
The InChIKey is BSNYTACYIHVMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F/c1-4-9-8(3)5-7(2)6-10(9)11/h1,5-6H,2-3H3.
What are the key properties of 2-ethynyl-1-fluoro-3,5-dimethylbenzene?
2-ethynyl-1-fluoro-3,5-dimethylbenzene has a molecular weight of 148.18 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-fluoro-3,5-dimethylbenzene is sourced from PubChem (CID 106882406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).