3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane

C11H11F3OS — CID 10562499

IUPAC3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane
SMILESFC(F)(F)c1ccc(C2COCCS2)cc1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)9-3-1-8(2-4-9)10-7-15-5-6-16-10/h1-4,10H,5-7H2
InChIKeyLAGGNCBBZWEEQA-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.51
Rot. Bonds1

About 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane

3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane (PubChem CID 10562499) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane
PubChem CID10562499
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane
SMILESFC(F)(F)c1ccc(C2COCCS2)cc1
InChIInChI=1S/C11H11F3OS/c12-11(13,14)9-3-1-8(2-4-9)10-7-15-5-6-16-10/h1-4,10H,5-7H2
InChIKeyLAGGNCBBZWEEQA-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158033
[3-(4-Methylphenyl)-4-(trimethylsilylmethyl)-1,4-oxathian-4-yl] trifluoromethanesulfonate
CID 134926042
Trifluoromethanesulfonate;trimethyl-[[3-(4-methylphenyl)-1,4-oxathian-4-ium-4-yl]methyl]silane
CID 176443615
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264
3-Phenyl-1,4-oxathiane
CID 15248367
2-(Methoxymethyl)-4-phenyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 71173811
(4aR,8aS)-8a-(2,4-difluorophenyl)-3,4,4a,5,6,8-hexahydro-1H-thiopyrano[3,4-c]pyran
CID 71283137
3-[4-(Trifluoromethyl)phenyl]oxane
CID 91539473
5-But-3-enoxy-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]thiane
CID 122500557
2-[4-[3,5-Difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane
CID 122500674
1-(2-Ethoxy-2,2-difluoroethyl)-4-methylbenzene
CID 122695355
1-Fluoro-4-(1-methoxy-3-methylsulfanylpropan-2-yl)benzene
CID 123655311

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane (CID 10562499) is 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane is FC(F)(F)c1ccc(C2COCCS2)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane?
The InChIKey is LAGGNCBBZWEEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c12-11(13,14)9-3-1-8(2-4-9)10-7-15-5-6-16-10/h1-4,10H,5-7H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane?
3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane has a molecular weight of 248.27 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]-1,4-oxathiane is sourced from PubChem (CID 10562499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).