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

C11H15F3N2O2 — CID 171858594

IUPAC1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C11H15F3N2O2/c1-16-5-9(17)10(18)6-2-3-7(8(15)4-6)11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3
InChIKeyQRWVZTJJOQHEAL-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.90
Rot. Bonds4

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

1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171858594) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171858594
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C11H15F3N2O2/c1-16-5-9(17)10(18)6-2-3-7(8(15)4-6)11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3
InChIKeyQRWVZTJJOQHEAL-UHFFFAOYSA-N
XLogP0.90
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.90
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-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
4-[3-amino-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171899827
4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
CID 171858811
S-[3-[3-amino-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822587
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
4-(methylamino)-1-[3-methyl-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171890727
1-(3-fluoro-4-hydrazinylphenyl)-3-(methylamino)propane-1,2-diol
CID 171857917
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171858594) is 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(C(F)(F)F)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is QRWVZTJJOQHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-16-5-9(17)10(18)6-2-3-7(8(15)4-6)11(12,13)14/h2-4,9-10,16-18H,5,15H2,1H3.
What are the key properties of 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 264.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).