3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene

C11H9F3O — CID 100928911

IUPAC3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
SMILESFC(F)(F)COCC#Cc1ccccc1
InChIInChI=1S/C11H9F3O/c12-11(13,14)9-15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2
InChIKeyGPSQCDCRMYMOMA-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.62
Rot. Bonds2

About 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene

3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene (PubChem CID 100928911) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
PubChem CID100928911
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene
SMILESFC(F)(F)COCC#Cc1ccccc1
InChIInChI=1S/C11H9F3O/c12-11(13,14)9-15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2
InChIKeyGPSQCDCRMYMOMA-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
3-(2-bromo-2-chloro-1,1-difluoroethoxy)prop-1-ynylbenzene
CID 15033872
3-(3-diphenylphosphorylprop-2-ynoxy)prop-1-ynylbenzene
CID 51355398
2-(3-phenylprop-2-ynoxymethyl)pyridine
CID 10998645
1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
CID 54756772
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
N-[2-(3-phenylprop-2-ynoxy)ethyl]propan-2-amine
CID 62341837
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334519
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
CID 106705542
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene (CID 100928911) is 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene is FC(F)(F)COCC#Cc1ccccc1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene?
The InChIKey is GPSQCDCRMYMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c12-11(13,14)9-15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene?
3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene has a molecular weight of 214.19 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)prop-1-ynylbenzene is sourced from PubChem (CID 100928911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).