3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol

C13H16F3NO2S — CID 103848427

IUPAC3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol
SMILESOC1(CNCc2ccc(SC(F)(F)F)cc2)CCOC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)20-11-3-1-10(2-4-11)7-17-8-12(18)5-6-19-9-12/h1-4,17-18H,5-9H2
InChIKeyALXQYDJUDQZLLB-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.54
Rot. Bonds5

About 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol

3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol (PubChem CID 103848427) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol
PubChem CID103848427
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol
SMILESOC1(CNCc2ccc(SC(F)(F)F)cc2)CCOC1
InChIInChI=1S/C13H16F3NO2S/c14-13(15,16)20-11-3-1-10(2-4-11)7-17-8-12(18)5-6-19-9-12/h1-4,17-18H,5-9H2
InChIKeyALXQYDJUDQZLLB-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-methylsulfanylphenyl)methylamino]methyl]oxolan-3-ol
CID 103848331
3-[[(4-trimethylsilylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100480
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
3-[[(3,5-difluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338500
3-[[(4-chloro-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 103848346
3-[[(6-methyl-3-pyridinyl)methylamino]methyl]oxolan-3-ol
CID 104756694
3-[[(3-chlorophenyl)methylamino]methyl]oxolan-3-ol
CID 115765990
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]oxolan-3-ol
CID 103848442
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103257030
4-[[[4-(methoxymethyl)phenyl]methylamino]methyl]oxan-4-ol
CID 79032435
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848358

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol (CID 103848427) is 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol is OC1(CNCc2ccc(SC(F)(F)F)cc2)CCOC1.
What is the InChIKey of 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol?
The InChIKey is ALXQYDJUDQZLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c14-13(15,16)20-11-3-1-10(2-4-11)7-17-8-12(18)5-6-19-9-12/h1-4,17-18H,5-9H2.
What are the key properties of 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol?
3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol has a molecular weight of 307.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 103848427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).