1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol

C11H14F3NO3S — CID 171875016

IUPAC1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(OC(F)(F)F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)18-6-1-2-8(15)7(5-6)10(17)9(16)3-4-19/h1-2,5,9-10,16-17,19H,3-4,15H2
InChIKeyABBAGXFOXFYMPV-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol

1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171875016) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171875016
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(OC(F)(F)F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)18-6-1-2-8(15)7(5-6)10(17)9(16)3-4-19/h1-2,5,9-10,16-17,19H,3-4,15H2
InChIKeyABBAGXFOXFYMPV-UHFFFAOYSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
2-[2-amino-5-(trifluoromethoxy)phenyl]hept-5-ynoic acid
CID 106988154
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol (CID 171875016) is 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol is Nc1ccc(OC(F)(F)F)cc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is ABBAGXFOXFYMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c12-11(13,14)18-6-1-2-8(15)7(5-6)10(17)9(16)3-4-19/h1-2,5,9-10,16-17,19H,3-4,15H2.
What are the key properties of 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol?
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 297.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).