1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene

C16H19F3O — CID 83921221

IUPAC1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
SMILESCCC#CCC(C)c1cc(C(F)(F)F)ccc1OCC
InChIInChI=1S/C16H19F3O/c1-4-6-7-8-12(3)14-11-13(16(17,18)19)9-10-15(14)20-5-2/h9-12H,4-5,8H2,1-3H3
InChIKeyICVKCXSTJRDDGZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP5.01
Rot. Bonds4

About 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene

1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene (PubChem CID 83921221) has the molecular formula C16H19F3O and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
PubChem CID83921221
Molecular FormulaC16H19F3O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
SMILESCCC#CCC(C)c1cc(C(F)(F)F)ccc1OCC
InChIInChI=1S/C16H19F3O/c1-4-6-7-8-12(3)14-11-13(16(17,18)19)9-10-15(14)20-5-2/h9-12H,4-5,8H2,1-3H3
InChIKeyICVKCXSTJRDDGZ-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.32
LogP ≤ 55.01
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-ethoxy-4-hept-4-yn-2-yl-2-propan-2-ylbenzene
CID 83935264
2-amino-5-[2-ethoxy-5-(trifluoromethyl)phenyl]hexan-3-ol
CID 83921250
1-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 82262869
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647
4-[2-ethoxy-5-(trifluoromethyl)phenyl]hexan-1-amine
CID 83921157
2-ethoxy-1-methylsulfanyl-4-(trifluoromethyl)benzene
CID 164892008
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
2-ethoxy-N-ethyl-5-(trifluoromethyl)aniline
CID 82262859
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
1-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene (CID 83921221) is 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene is CCC#CCC(C)c1cc(C(F)(F)F)ccc1OCC.
What is the InChIKey of 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is ICVKCXSTJRDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O/c1-4-6-7-8-12(3)14-11-13(16(17,18)19)9-10-15(14)20-5-2/h9-12H,4-5,8H2,1-3H3.
What are the key properties of 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene?
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 284.32 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 83921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).