1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol

C10H12F3NOS — CID 60886407

IUPAC1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NOS/c1-6(15)5-16-9-3-2-7(4-8(9)14)10(11,12)13/h2-4,6,15H,5,14H2,1H3
InChIKeyRCRIQAOZDIZGJK-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.76
Rot. Bonds3

About 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol

1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol (PubChem CID 60886407) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
PubChem CID60886407
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NOS/c1-6(15)5-16-9-3-2-7(4-8(9)14)10(11,12)13/h2-4,6,15H,5,14H2,1H3
InChIKeyRCRIQAOZDIZGJK-UHFFFAOYSA-N
XLogP2.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol (CID 60886407) is 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol is CC(O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
The InChIKey is RCRIQAOZDIZGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-6(15)5-16-9-3-2-7(4-8(9)14)10(11,12)13/h2-4,6,15H,5,14H2,1H3.
What are the key properties of 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol?
1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol has a molecular weight of 251.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 60886407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).