ethane;1-ethynyl-2,5-difluoro-4-methylbenzene

C11H12F2 — CID 143826354

IUPACethane;1-ethynyl-2,5-difluoro-4-methylbenzene
SMILESC#Cc1cc(F)c(C)cc1F.CC
InChIInChI=1S/C9H6F2.C2H6/c1-3-7-5-8(10)6(2)4-9(7)11;1-2/h1,4-5H,2H3;1-2H3
InChIKeyBVDCHBSEMCNUKB-UHFFFAOYSA-N
MW182.21 g/mol
LogP3.28
Rot. Bonds

About ethane;1-ethynyl-2,5-difluoro-4-methylbenzene

ethane;1-ethynyl-2,5-difluoro-4-methylbenzene (PubChem CID 143826354) has the molecular formula C11H12F2 and a molecular weight of 182.21 g/mol. Its IUPAC name is ethane;1-ethynyl-2,5-difluoro-4-methylbenzene.

Molecular Properties

Compound Nameethane;1-ethynyl-2,5-difluoro-4-methylbenzene
PubChem CID143826354
Molecular FormulaC11H12F2
Molecular Weight182.21 g/mol
Exact Mass182.09
IUPAC Nameethane;1-ethynyl-2,5-difluoro-4-methylbenzene
SMILESC#Cc1cc(F)c(C)cc1F.CC
InChIInChI=1S/C9H6F2.C2H6/c1-3-7-5-8(10)6(2)4-9(7)11;1-2/h1,4-5H,2H3;1-2H3
InChIKeyBVDCHBSEMCNUKB-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethynyl-2,5-difluoro-4-methylbenzene?
The IUPAC name of ethane;1-ethynyl-2,5-difluoro-4-methylbenzene (CID 143826354) is ethane;1-ethynyl-2,5-difluoro-4-methylbenzene.
What is the SMILES notation for ethane;1-ethynyl-2,5-difluoro-4-methylbenzene?
The canonical SMILES for ethane;1-ethynyl-2,5-difluoro-4-methylbenzene is C#Cc1cc(F)c(C)cc1F.CC.
What is the InChIKey of ethane;1-ethynyl-2,5-difluoro-4-methylbenzene?
The InChIKey is BVDCHBSEMCNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2.C2H6/c1-3-7-5-8(10)6(2)4-9(7)11;1-2/h1,4-5H,2H3;1-2H3.
What are the key properties of ethane;1-ethynyl-2,5-difluoro-4-methylbenzene?
ethane;1-ethynyl-2,5-difluoro-4-methylbenzene has a molecular weight of 182.21 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethynyl-2,5-difluoro-4-methylbenzene is sourced from PubChem (CID 143826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).