1-(difluoromethyl)-2-ethynyl-4-methylbenzene

C10H8F2 — CID 135289795

IUPAC1-(difluoromethyl)-2-ethynyl-4-methylbenzene
SMILESC#Cc1cc(C)ccc1C(F)F
InChIInChI=1S/C10H8F2/c1-3-8-6-7(2)4-5-9(8)10(11)12/h1,4-6,10H,2H3
InChIKeyTUJYKEITMPDOJT-UHFFFAOYSA-N
MW166.17 g/mol
LogP2.91
Rot. Bonds1

About 1-(difluoromethyl)-2-ethynyl-4-methylbenzene

1-(difluoromethyl)-2-ethynyl-4-methylbenzene (PubChem CID 135289795) has the molecular formula C10H8F2 and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-ethynyl-4-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-ethynyl-4-methylbenzene
PubChem CID135289795
Molecular FormulaC10H8F2
Molecular Weight166.17 g/mol
Exact Mass166.06
IUPAC Name1-(difluoromethyl)-2-ethynyl-4-methylbenzene
SMILESC#Cc1cc(C)ccc1C(F)F
InChIInChI=1S/C10H8F2/c1-3-8-6-7(2)4-5-9(8)10(11)12/h1,4-6,10H,2H3
InChIKeyTUJYKEITMPDOJT-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 52.91
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

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,2-Dimethyl-4-ethylbenzene
CID 13629
Durene
CID 7269
2,5-Dimethylstyrene
CID 16265
2-Ethyl-p-xylene
CID 15653
Benzene, 1-ethyl-2,4-dimethyl-
CID 13403
2,4-Dimethylstyrene
CID 16694
2-Prop-1-enyl-p-cymene
CID 84398
Pentamethylbenzene
CID 12784

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
The IUPAC name of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene (CID 135289795) is 1-(difluoromethyl)-2-ethynyl-4-methylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
The canonical SMILES for 1-(difluoromethyl)-2-ethynyl-4-methylbenzene is C#Cc1cc(C)ccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
The InChIKey is TUJYKEITMPDOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2/c1-3-8-6-7(2)4-5-9(8)10(11)12/h1,4-6,10H,2H3.
What are the key properties of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
1-(difluoromethyl)-2-ethynyl-4-methylbenzene has a molecular weight of 166.17 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-ethynyl-4-methylbenzene is sourced from PubChem (CID 135289795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).