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

C20H16F4 — CID 161472614

IUPAC1-(difluoromethyl)-2-ethynyl-4-methylbenzene
SMILESC#Cc1cc(C)ccc1C(F)F.C#Cc1cc(C)ccc1C(F)F
InChIInChI=1S/2C10H8F2/c2*1-3-8-6-7(2)4-5-9(8)10(11)12/h2*1,4-6,10H,2H3
InChIKeyWDHBVFGFPOWXLI-UHFFFAOYSA-N
MW332.34 g/mol
LogP5.83
Rot. Bonds2

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

1-(difluoromethyl)-2-ethynyl-4-methylbenzene (PubChem CID 161472614) has the molecular formula C20H16F4 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-ethynyl-4-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-2-ethynyl-4-methylbenzene
PubChem CID161472614
Molecular FormulaC20H16F4
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Name1-(difluoromethyl)-2-ethynyl-4-methylbenzene
SMILESC#Cc1cc(C)ccc1C(F)F.C#Cc1cc(C)ccc1C(F)F
InChIInChI=1S/2C10H8F2/c2*1-3-8-6-7(2)4-5-9(8)10(11)12/h2*1,4-6,10H,2H3
InChIKeyWDHBVFGFPOWXLI-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.34
LogP ≤ 55.83
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-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 135289795
4-chloro-1-(difluoromethyl)-2-ethynylbenzene
CID 162256966
2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene
CID 11275435
2-(2,2-difluoroethoxy)-1-ethynyl-4-methylbenzene
CID 155928767
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
2-chloro-1-ethynyl-4-methylbenzene
CID 50998798
2-[2-(difluoromethyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155943487
2-ethynyl-4-methyl-1-[(Z)-prop-1-enyl]benzene
CID 153376187
2-chloro-1-ethynyl-4-methylbenzene;ethane
CID 145376754
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
CID 169408159
2-(difluoromethyl)-1-methanidyl-4-methylbenzene;rhodium
CID 59407927
1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
CID 168819244

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 161472614) 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.C#Cc1cc(C)ccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
The InChIKey is WDHBVFGFPOWXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8F2/c2*1-3-8-6-7(2)4-5-9(8)10(11)12/h2*1,4-6,10H,2H3.
What are the key properties of 1-(difluoromethyl)-2-ethynyl-4-methylbenzene?
1-(difluoromethyl)-2-ethynyl-4-methylbenzene has a molecular weight of 332.34 g/mol, XLogP of 5.83, 2 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 161472614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).