1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol

C13H18F3NOS — CID 143010871

IUPAC1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol
SMILESCC(C)C(Sc1ccccc1C(F)(F)F)C(O)CN
InChIInChI=1S/C13H18F3NOS/c1-8(2)12(10(18)7-17)19-11-6-4-3-5-9(11)13(14,15)16/h3-6,8,10,12,18H,7,17H2,1-2H3
InChIKeyPZJMARSVNHDRMU-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.14
Rot. Bonds5

About 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol

1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol (PubChem CID 143010871) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol.

Molecular Properties

Compound Name1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol
PubChem CID143010871
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol
SMILESCC(C)C(Sc1ccccc1C(F)(F)F)C(O)CN
InChIInChI=1S/C13H18F3NOS/c1-8(2)12(10(18)7-17)19-11-6-4-3-5-9(11)13(14,15)16/h3-6,8,10,12,18H,7,17H2,1-2H3
InChIKeyPZJMARSVNHDRMU-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol?
The IUPAC name of 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol (CID 143010871) is 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol.
What is the SMILES notation for 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol?
The canonical SMILES for 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol is CC(C)C(Sc1ccccc1C(F)(F)F)C(O)CN.
What is the InChIKey of 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol?
The InChIKey is PZJMARSVNHDRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8(2)12(10(18)7-17)19-11-6-4-3-5-9(11)13(14,15)16/h3-6,8,10,12,18H,7,17H2,1-2H3.
What are the key properties of 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol?
1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol has a molecular weight of 293.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpentan-2-ol is sourced from PubChem (CID 143010871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).