6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole

C11H16F3NO3 — CID 15396774

IUPAC6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole
SMILESCCCCOC1CCC2C=NOC2(C(F)(F)F)O1
InChIInChI=1S/C11H16F3NO3/c1-2-3-6-16-9-5-4-8-7-15-18-10(8,17-9)11(12,13)14/h7-9H,2-6H2,1H3
InChIKeyAKBQWHMQZQUHOX-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.83
Rot. Bonds4

About 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole

6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole (PubChem CID 15396774) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole.

Molecular Properties

Compound Name6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole
PubChem CID15396774
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole
SMILESCCCCOC1CCC2C=NOC2(C(F)(F)F)O1
InChIInChI=1S/C11H16F3NO3/c1-2-3-6-16-9-5-4-8-7-15-18-10(8,17-9)11(12,13)14/h7-9H,2-6H2,1H3
InChIKeyAKBQWHMQZQUHOX-UHFFFAOYSA-N
XLogP2.83
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hexoxy-2-(trifluoromethyl)oxan-3-ol
CID 19389373
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
2-octacosoxyoxane
CID 11214102
(2S,5R)-2,5-dibutoxyoxane
CID 2311827
(2R,4S)-2-butoxy-4-ethyloxolane
CID 131848104
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
4-but-1-enyl-2-butoxyoxolane
CID 85238910
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
2-pentoxy-3,4-dihydro-2H-pyran
CID 67741982

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole?
The IUPAC name of 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole (CID 15396774) is 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole.
What is the SMILES notation for 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole?
The canonical SMILES for 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole is CCCCOC1CCC2C=NOC2(C(F)(F)F)O1.
What is the InChIKey of 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole?
The InChIKey is AKBQWHMQZQUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-2-3-6-16-9-5-4-8-7-15-18-10(8,17-9)11(12,13)14/h7-9H,2-6H2,1H3.
What are the key properties of 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole?
6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole has a molecular weight of 267.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-7a-(trifluoromethyl)-3a,4,5,6-tetrahydropyrano[3,2-d][1,2]oxazole is sourced from PubChem (CID 15396774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).