2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene

C12H9F3O — CID 170994931

IUPAC2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C12H9F3O/c1-2-8-3-6-11(16-12(13,14)15)10(7-8)9-4-5-9/h1,3,6-7,9H,4-5H2
InChIKeyPGXBNKJRMWMJKP-UHFFFAOYSA-N
MW226.20 g/mol
LogP3.44
Rot. Bonds2

About 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene

2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene (PubChem CID 170994931) has the molecular formula C12H9F3O and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
PubChem CID170994931
Molecular FormulaC12H9F3O
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
SMILESC#Cc1ccc(OC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C12H9F3O/c1-2-8-3-6-11(16-12(13,14)15)10(7-8)9-4-5-9/h1,3,6-7,9H,4-5H2
InChIKeyPGXBNKJRMWMJKP-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
CID 172879669
tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
CID 171393414
1-cyclopropyl-4-ethenyl-2-(trifluoromethoxy)benzene
CID 118268925
4-[5-ethynyl-2-(trifluoromethoxy)phenyl]-1-(oxan-2-yl)pyrazole
CID 172906880
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
4-ethynyl-2-(3-propan-2-ylphenyl)-1-(trifluoromethoxy)benzene
CID 175665602
4-[2-(trifluoromethoxy)phenyl]piperidine
CID 58808055
4-[4-(2-aminoethylamino)cyclohexyl]-3-(trifluoromethoxy)benzonitrile;hydrochloride
CID 18789778
3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64505049
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene (CID 170994931) is 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene is C#Cc1ccc(OC(F)(F)F)c(C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene?
The InChIKey is PGXBNKJRMWMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O/c1-2-8-3-6-11(16-12(13,14)15)10(7-8)9-4-5-9/h1,3,6-7,9H,4-5H2.
What are the key properties of 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene?
2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene has a molecular weight of 226.20 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 170994931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).