1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol

C8H13F3O2 — CID 131515753

IUPAC1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
SMILESOC(CC1CCCCO1)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c9-8(10,11)7(12)5-6-3-1-2-4-13-6/h6-7,12H,1-5H2
InChIKeyFYMRXFMCSFDMFA-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.87
Rot. Bonds2

About 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol

1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol (PubChem CID 131515753) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
PubChem CID131515753
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol
SMILESOC(CC1CCCCO1)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c9-8(10,11)7(12)5-6-3-1-2-4-13-6/h6-7,12H,1-5H2
InChIKeyFYMRXFMCSFDMFA-UHFFFAOYSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-methylpropyl)oxane
CID 58653197
2-fluoro-3-(oxan-2-yl)propanal
CID 105431408
2-(3-bromo-2-fluoropropyl)oxane
CID 122239838
3-fluoro-4-(oxan-2-yl)butan-2-one
CID 105435805
1,3-bis(oxolan-2-yl)propan-2-amine
CID 62601237
1-(2,3-dihydrofuran-4-yl)-2-(oxan-2-yl)ethanol
CID 130580072
2-(2,3-dimethylbutyl)oxane
CID 167069415
[3,3-dimethyl-1-(oxan-2-yl)butan-2-yl]hydrazine
CID 105267531
(2R)-2-amino-3-[(2R)-oxan-2-yl]propan-1-ol;hydrochloride
CID 176655691
(2S)-2-(fluoromethyl)oxane
CID 126712338
[(2S)-oxan-2-yl]methanol
CID 6950811
1-(3,5-dimethylcyclohexyl)-2-(oxan-2-yl)ethanol
CID 113391295

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol (CID 131515753) is 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol is OC(CC1CCCCO1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol?
The InChIKey is FYMRXFMCSFDMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c9-8(10,11)7(12)5-6-3-1-2-4-13-6/h6-7,12H,1-5H2.
What are the key properties of 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol?
1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol has a molecular weight of 198.18 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(oxan-2-yl)propan-2-ol is sourced from PubChem (CID 131515753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).