1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol

C11H15F3N2O3 — CID 171858863

IUPAC1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2O3/c1-16-5-9(17)10(18)7-3-2-6(4-8(7)15)19-11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3
InChIKeyXRCOTRXGWTUMBW-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.78
Rot. Bonds5

About 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol

1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171858863) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171858863
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2O3/c1-16-5-9(17)10(18)7-3-2-6(4-8(7)15)19-11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3
InChIKeyXRCOTRXGWTUMBW-UHFFFAOYSA-N
XLogP0.78
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858594
1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2,3-triol
CID 170818716
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol (CID 171858863) is 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(OC(F)(F)F)cc1N.
What is the InChIKey of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is XRCOTRXGWTUMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-16-5-9(17)10(18)7-3-2-6(4-8(7)15)19-11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3.
What are the key properties of 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol?
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 280.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).