3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol

C13H18F3NOS — CID 107772436

IUPAC3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-8(18)9(2)19-7-12(17)10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9,12,18H,7,17H2,1-2H3
InChIKeyXWMHWLXRDFBMSR-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.21
Rot. Bonds5

About 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol

3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol (PubChem CID 107772436) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol
PubChem CID107772436
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)SCC(N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-8(18)9(2)19-7-12(17)10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9,12,18H,7,17H2,1-2H3
InChIKeyXWMHWLXRDFBMSR-UHFFFAOYSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol (CID 107772436) is 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol is CC(O)C(C)SCC(N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol?
The InChIKey is XWMHWLXRDFBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8(18)9(2)19-7-12(17)10-3-5-11(6-4-10)13(14,15)16/h3-6,8-9,12,18H,7,17H2,1-2H3.
What are the key properties of 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol?
3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol has a molecular weight of 293.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).