4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol

C14H17F4NOS — CID 84590177

IUPAC4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(F)c(C(F)(F)F)c2)CCSCC1
InChIInChI=1S/C14H17F4NOS/c15-12-2-1-10(7-11(12)14(16,17)18)8-19-9-13(20)3-5-21-6-4-13/h1-2,7,19-20H,3-6,8-9H2
InChIKeyUZPIAUAJASBIMZ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.19
Rot. Bonds4

About 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol

4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol (PubChem CID 84590177) has the molecular formula C14H17F4NOS and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol
PubChem CID84590177
Molecular FormulaC14H17F4NOS
Molecular Weight323.36 g/mol
Exact Mass323.10
IUPAC Name4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol
SMILESOC1(CNCc2ccc(F)c(C(F)(F)F)c2)CCSCC1
InChIInChI=1S/C14H17F4NOS/c15-12-2-1-10(7-11(12)14(16,17)18)8-19-9-13(20)3-5-21-6-4-13/h1-2,7,19-20H,3-6,8-9H2
InChIKeyUZPIAUAJASBIMZ-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol (CID 84590177) is 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol is OC1(CNCc2ccc(F)c(C(F)(F)F)c2)CCSCC1.
What is the InChIKey of 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol?
The InChIKey is UZPIAUAJASBIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NOS/c15-12-2-1-10(7-11(12)14(16,17)18)8-19-9-13(20)3-5-21-6-4-13/h1-2,7,19-20H,3-6,8-9H2.
What are the key properties of 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol?
4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol has a molecular weight of 323.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]methyl]thian-4-ol is sourced from PubChem (CID 84590177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).