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

C11H14F3NO2S — CID 171874743

IUPAC1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(C(F)(F)F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F3NO2S/c12-11(13,14)6-1-2-8(15)7(5-6)10(17)9(16)3-4-18/h1-2,5,9-10,16-18H,3-4,15H2
InChIKeySHEJKCJZYKGYJL-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.00
Rot. Bonds4

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

1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (PubChem CID 171874743) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
PubChem CID171874743
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(C(F)(F)F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F3NO2S/c12-11(13,14)6-1-2-8(15)7(5-6)10(17)9(16)3-4-18/h1-2,5,9-10,16-18H,3-4,15H2
InChIKeySHEJKCJZYKGYJL-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818491
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol (CID 171874743) is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is Nc1ccc(C(F)(F)F)cc1C(O)C(O)CCS.
What is the InChIKey of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
The InChIKey is SHEJKCJZYKGYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c12-11(13,14)6-1-2-8(15)7(5-6)10(17)9(16)3-4-18/h1-2,5,9-10,16-18H,3-4,15H2.
What are the key properties of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol?
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol has a molecular weight of 281.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).