(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene

C13H13F3O — CID 166441574

IUPAC(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene
SMILESCCOC(C#Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-17-12(10-13(14,15)16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10H2,1H3
InChIKeyCGOXDLDFKNFHCO-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.40
Rot. Bonds3

About (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene

(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene (PubChem CID 166441574) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene.

Molecular Properties

Compound Name(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene
PubChem CID166441574
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene
SMILESCCOC(C#Cc1ccccc1)CC(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-17-12(10-13(14,15)16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10H2,1H3
InChIKeyCGOXDLDFKNFHCO-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.40
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

1,1,1-Trifluoro-4-phenyl-but-3-yn-2-one
CID 11127227
1-Phenyl-4-methyl-1-pentyn-3-ol
CID 138800
4-Phenyl-3-butyn-2-ol
CID 582962
1-Phenyl-1-pentyn-3-ol
CID 11789508
1-(3,4-Difluorophenyl)hept-1-yn-3-ol
CID 146003105
1-(3,4-Difluorophenyl)hex-1-yn-3-ol
CID 156015115
(3S)-1-(3,4-difluorophenyl)hept-1-yn-3-ol
CID 156016395
(3R)-1-(3,4-difluorophenyl)hex-1-yn-3-ol
CID 156018316
(3R)-1-(3,4-difluorophenyl)hept-1-yn-3-ol
CID 156021361
(3S)-1-(3,4-difluorophenyl)hex-1-yn-3-ol
CID 156021925
Ethyl 3-[4-(trifluoromethyl)phenyl]prop-2-ynoate
CID 11368488
3-Butyn-2-ol, 1,1,1-trifluoro-4-phenyl-
CID 11412978

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene?
The IUPAC name of (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene (CID 166441574) is (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene.
What is the SMILES notation for (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene?
The canonical SMILES for (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene is CCOC(C#Cc1ccccc1)CC(F)(F)F.
What is the InChIKey of (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene?
The InChIKey is CGOXDLDFKNFHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-2-17-12(10-13(14,15)16)9-8-11-6-4-3-5-7-11/h3-7,12H,2,10H2,1H3.
What are the key properties of (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene?
(3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene has a molecular weight of 242.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-5,5,5-trifluoropent-1-ynyl)benzene is sourced from PubChem (CID 166441574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).