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

C11H13F4NO2 — CID 171858474

IUPAC1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C11H13F4NO2/c1-16-5-8(17)10(18)6-3-2-4-7(12)9(6)11(13,14)15/h2-4,8,10,16-18H,5H2,1H3
InChIKeyPEJOAMWAWMZHJZ-UHFFFAOYSA-N
MW267.22 g/mol
LogP1.46
Rot. Bonds4

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

1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171858474) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171858474
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc(F)c1C(F)(F)F
InChIInChI=1S/C11H13F4NO2/c1-16-5-8(17)10(18)6-3-2-4-7(12)9(6)11(13,14)15/h2-4,8,10,16-18H,5H2,1H3
InChIKeyPEJOAMWAWMZHJZ-UHFFFAOYSA-N
XLogP1.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
1-(3-bromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859236
1-(3-amino-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171857750
1-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
3-(methylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]propane-1,2-diol
CID 171858349
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
1-(2-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 83700875
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171858474) is 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cccc(F)c1C(F)(F)F.
What is the InChIKey of 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is PEJOAMWAWMZHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2/c1-16-5-8(17)10(18)6-3-2-4-7(12)9(6)11(13,14)15/h2-4,8,10,16-18H,5H2,1H3.
What are the key properties of 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 267.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).