1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol

C12H13F3O2S — CID 79963910

IUPAC1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)C1CSCCO1
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)9-3-1-2-8(6-9)11(16)10-7-18-5-4-17-10/h1-3,6,10-11,16H,4-5,7H2
InChIKeyODZIXYMUAWCDHT-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.87
Rot. Bonds2

About 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol

1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol (PubChem CID 79963910) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
PubChem CID79963910
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol
SMILESOC(c1cccc(C(F)(F)F)c1)C1CSCCO1
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)9-3-1-2-8(6-9)11(16)10-7-18-5-4-17-10/h1-3,6,10-11,16H,4-5,7H2
InChIKeyODZIXYMUAWCDHT-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-oxathian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 79962815
1,4-oxathian-2-yl-[4-(trifluoromethyl)phenyl]methanamine
CID 79962415
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
CID 19436901
piperidin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11392289
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
piperidin-2-yl-[3-(trifluoromethyl)phenyl]methanol
CID 23467209
2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 112756156
3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
CID 59652784
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 51963937

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol (CID 79963910) is 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol is OC(c1cccc(C(F)(F)F)c1)C1CSCCO1.
What is the InChIKey of 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol?
The InChIKey is ODZIXYMUAWCDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c13-12(14,15)9-3-1-2-8(6-9)11(16)10-7-18-5-4-17-10/h1-3,6,10-11,16H,4-5,7H2.
What are the key properties of 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol?
1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol has a molecular weight of 278.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl-[3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 79963910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).