1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C10H15F3O3 — CID 103214034

IUPAC1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)CC1CCOCC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)7-16-6-9(14)5-8-1-3-15-4-2-8/h8H,1-7H2
InChIKeyPFWGFZDGJKEYEE-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.95
Rot. Bonds5

About 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103214034) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103214034
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESO=C(COCC(F)(F)F)CC1CCOCC1
InChIInChI=1S/C10H15F3O3/c11-10(12,13)7-16-6-9(14)5-8-1-3-15-4-2-8/h8H,1-7H2
InChIKeyPFWGFZDGJKEYEE-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 61490796
1-(oxan-4-yl)-4-propoxybutan-2-one
CID 105092006
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
1-(oxan-4-yl)pent-4-en-2-one
CID 116659446
5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
CID 62690162
1-(oxan-4-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583468
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
1-[2-(difluoromethoxy)phenyl]-2-(oxan-4-yl)ethanone
CID 114969252
7-amino-1-(oxan-4-yl)heptan-2-one
CID 116550051
1-(oxan-4-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103215269

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103214034) is 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is O=C(COCC(F)(F)F)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is PFWGFZDGJKEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c11-10(12,13)7-16-6-9(14)5-8-1-3-15-4-2-8/h8H,1-7H2.
What are the key properties of 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 240.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103214034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).