2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene

C13H7F3OS — CID 171393341

IUPAC2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene
SMILESC#Cc1cc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C13H7F3OS/c1-2-12-7-10(8-18-12)9-4-3-5-11(6-9)17-13(14,15)16/h1,3-8H
InChIKeyWIWCCFYVSODQGJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP4.30
Rot. Bonds2

About 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene

2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene (PubChem CID 171393341) has the molecular formula C13H7F3OS and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene.

Molecular Properties

Compound Name2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene
PubChem CID171393341
Molecular FormulaC13H7F3OS
Molecular Weight268.26 g/mol
Exact Mass268.02
IUPAC Name2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene
SMILESC#Cc1cc(-c2cccc(OC(F)(F)F)c2)cs1
InChIInChI=1S/C13H7F3OS/c1-2-12-7-10(8-18-12)9-4-3-5-11(6-9)17-13(14,15)16/h1,3-8H
InChIKeyWIWCCFYVSODQGJ-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 166611458
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
2-[3-(trifluoromethoxy)phenyl]thiophene
CID 69382382
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617
2-ethynyl-4-(4-methoxyphenyl)thiophene
CID 171393347
1-bromo-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 155293542
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 134627473
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene?
The IUPAC name of 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene (CID 171393341) is 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene.
What is the SMILES notation for 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene?
The canonical SMILES for 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene is C#Cc1cc(-c2cccc(OC(F)(F)F)c2)cs1.
What is the InChIKey of 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene?
The InChIKey is WIWCCFYVSODQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3OS/c1-2-12-7-10(8-18-12)9-4-3-5-11(6-9)17-13(14,15)16/h1,3-8H.
What are the key properties of 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene?
2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene has a molecular weight of 268.26 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-[3-(trifluoromethoxy)phenyl]thiophene is sourced from PubChem (CID 171393341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).