1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene

C9H3F5 — CID 19690541

IUPAC1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESC#Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H3F5/c1-2-5-3-4-6(9(12,13)14)8(11)7(5)10/h1,3-4H
InChIKeyWWLDYGSMFSRIMY-UHFFFAOYSA-N
MW206.11 g/mol
LogP2.96
Rot. Bonds

About 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene

1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene (PubChem CID 19690541) has the molecular formula C9H3F5 and a molecular weight of 206.11 g/mol. Its IUPAC name is 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
PubChem CID19690541
Molecular FormulaC9H3F5
Molecular Weight206.11 g/mol
Exact Mass206.02
IUPAC Name1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
SMILESC#Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H3F5/c1-2-5-3-4-6(9(12,13)14)8(11)7(5)10/h1,3-4H
InChIKeyWWLDYGSMFSRIMY-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 52.96
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 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene (CID 19690541) is 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene is C#Cc1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene?
The InChIKey is WWLDYGSMFSRIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5/c1-2-5-3-4-6(9(12,13)14)8(11)7(5)10/h1,3-4H.
What are the key properties of 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene?
1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene has a molecular weight of 206.11 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 19690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).