(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol

C12H20F3NO4S — CID 97321855

IUPAC(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol
SMILESO=S(=O)(C[C@@H]1CCOC1)N1CCC([C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2/t9-,11+/m1/s1
InChIKeyMFAUHHAIGABZKM-KOLCDFICSA-N
MW331.36 g/mol
LogP0.99
Rot. Bonds4

About (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol

(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol (PubChem CID 97321855) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol
PubChem CID97321855
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol
SMILESO=S(=O)(C[C@@H]1CCOC1)N1CCC([C@H](O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2/t9-,11+/m1/s1
InChIKeyMFAUHHAIGABZKM-KOLCDFICSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol with MolForge

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Related Compounds

2-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazin-1-yl]ethanol
CID 97217854
1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
CID 119963176
1-(oxolan-3-ylmethylsulfonyl)piperidin-3-amine;hydrochloride
CID 119959448
3,3-dimethyl-1-(oxolan-3-ylmethylsulfonyl)piperidin-4-amine
CID 120779200
5-[[(3S)-oxolan-3-yl]methylsulfonyl]-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 95347931
3-methyl-1-(oxolan-3-ylmethylsulfonyl)piperazine
CID 119981822
1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
CID 95322985
1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane
CID 126797313
3-ethyloxolane
CID 10996972
1-(oxolan-3-ylmethylsulfonyl)-4-(2-pyridin-4-ylethyl)piperazine
CID 154771454
sodium oxolan-3-ylmethanesulfonate
CID 23670188
1-[1-(1,4-dioxepan-6-ylmethyl)piperidin-4-yl]ethane-1,2-diol
CID 137335115

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol (CID 97321855) is (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol is O=S(=O)(C[C@@H]1CCOC1)N1CCC([C@H](O)C(F)(F)F)CC1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol?
The InChIKey is MFAUHHAIGABZKM-KOLCDFICSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2/t9-,11+/m1/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol?
(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol has a molecular weight of 331.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 97321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).