1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol

C10H12F3NO3 — CID 170818491

IUPAC1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
SMILESNc1cc(C(F)(F)F)ccc1C(O)C(O)CO
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-1-2-6(7(14)3-5)9(17)8(16)4-15/h1-3,8-9,15-17H,4,14H2
InChIKeyLURONOOHDPYGHV-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.67
Rot. Bonds3

About 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol

1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol (PubChem CID 170818491) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
PubChem CID170818491
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
SMILESNc1cc(C(F)(F)F)ccc1C(O)C(O)CO
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-1-2-6(7(14)3-5)9(17)8(16)4-15/h1-3,8-9,15-17H,4,14H2
InChIKeyLURONOOHDPYGHV-UHFFFAOYSA-N
XLogP0.67
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.67
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
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
3-amino-1-[2-hydroxy-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828607
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
CID 162623169
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
1-[2-amino-5-(trifluoromethyl)phenyl]-4-azidobutane-1,2-diol
CID 171880116
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818684
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol (CID 170818491) is 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol is Nc1cc(C(F)(F)F)ccc1C(O)C(O)CO.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The InChIKey is LURONOOHDPYGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)5-1-2-6(7(14)3-5)9(17)8(16)4-15/h1-3,8-9,15-17H,4,14H2.
What are the key properties of 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol?
1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol has a molecular weight of 251.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 170818491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).