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

C9H3F5 — CID 151290666

IUPAC5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESC#Cc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H3F5/c1-2-5-3-6(10)8(7(11)4-5)9(12,13)14/h1,3-4H
InChIKeyOAJBFLSMQMFHRO-UHFFFAOYSA-N
MW206.11 g/mol
LogP2.96
Rot. Bonds

About 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene

5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 151290666) has the molecular formula C9H3F5 and a molecular weight of 206.11 g/mol. Its IUPAC name is 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene
PubChem CID151290666
Molecular FormulaC9H3F5
Molecular Weight206.11 g/mol
Exact Mass206.02
IUPAC Name5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene
SMILESC#Cc1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C9H3F5/c1-2-5-3-6(10)8(7(11)4-5)9(12,13)14/h1,3-4H
InChIKeyOAJBFLSMQMFHRO-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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Related Compounds

2-chloro-5-ethynyl-1,3-difluorobenzene
CID 139677428
5-chloro-1,3-difluoro-2-(trifluoromethyl)benzene
CID 23450922
1-ethynyl-3,5-difluorobenzene;hydrobromide
CID 175321669
5-ethenyl-1,3-difluoro-2-(trifluoromethyl)benzene
CID 141427748
3,5-difluoro-N-methyl-4-(trifluoromethyl)aniline
CID 70839125
1,3-difluoro-5-(4-methylphenyl)-2-(trifluoromethyl)benzene
CID 21026844
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
1,3-difluoro-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]benzene
CID 118846513
(1R)-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 125466549
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
3,5-difluoro-2-(trifluoromethyl)aniline
CID 2783410
(3,5-difluoro-4-methylphenyl)-bis[3,5-difluoro-4-(trifluoromethyl)phenyl]borane
CID 158044942

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene (CID 151290666) is 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene is C#Cc1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene?
The InChIKey is OAJBFLSMQMFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5/c1-2-5-3-6(10)8(7(11)4-5)9(12,13)14/h1,3-4H.
What are the key properties of 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene?
5-ethynyl-1,3-difluoro-2-(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 5-ethynyl-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 151290666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).