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

C12H17F3N2O2 — CID 171890868

IUPAC1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H17F3N2O2/c1-17-5-4-10(18)11(19)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,10-11,17-19H,4-5,16H2,1H3
InChIKeyRJXHAXOSEWDBDD-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.29
Rot. Bonds5

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

1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890868) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890868
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H17F3N2O2/c1-17-5-4-10(18)11(19)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,10-11,17-19H,4-5,16H2,1H3
InChIKeyRJXHAXOSEWDBDD-UHFFFAOYSA-N
XLogP1.29
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
2-amino-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921180
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890868) is 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is RJXHAXOSEWDBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-17-5-4-10(18)11(19)8-6-7(12(13,14)15)2-3-9(8)16/h2-3,6,10-11,17-19H,4-5,16H2,1H3.
What are the key properties of 1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 278.27 g/mol, XLogP of 1.29, 5 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-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).