6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol

C13H18F3NO2S — CID 107707391

IUPAC6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCCCCCO
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)10-5-6-12(11(17)9-10)20(19)8-4-2-1-3-7-18/h5-6,9,18H,1-4,7-8,17H2
InChIKeyYZZKAPBACZFMFS-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.95
Rot. Bonds7

About 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol

6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol (PubChem CID 107707391) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol.

Molecular Properties

Compound Name6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
PubChem CID107707391
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol
SMILESNc1cc(C(F)(F)F)ccc1S(=O)CCCCCCO
InChIInChI=1S/C13H18F3NO2S/c14-13(15,16)10-5-6-12(11(17)9-10)20(19)8-4-2-1-3-7-18/h5-6,9,18H,1-4,7-8,17H2
InChIKeyYZZKAPBACZFMFS-UHFFFAOYSA-N
XLogP2.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol?
The IUPAC name of 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol (CID 107707391) is 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol.
What is the SMILES notation for 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol?
The canonical SMILES for 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol is Nc1cc(C(F)(F)F)ccc1S(=O)CCCCCCO.
What is the InChIKey of 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol?
The InChIKey is YZZKAPBACZFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c14-13(15,16)10-5-6-12(11(17)9-10)20(19)8-4-2-1-3-7-18/h5-6,9,18H,1-4,7-8,17H2.
What are the key properties of 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol?
6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol has a molecular weight of 309.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-4-(trifluoromethyl)phenyl]sulfinylhexan-1-ol is sourced from PubChem (CID 107707391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).