3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol

C10H11F4NO3 — CID 170828896

IUPAC3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C10H11F4NO3/c11-7-2-1-5(18-10(12,13)14)3-6(7)9(17)8(16)4-15/h1-3,8-9,16-17H,4,15H2
InChIKeyIKVFKAZUBBQBFY-UHFFFAOYSA-N
MW269.19 g/mol
LogP1.08
Rot. Bonds4

About 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol

3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol (PubChem CID 170828896) has the molecular formula C10H11F4NO3 and a molecular weight of 269.19 g/mol. Its IUPAC name is 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
PubChem CID170828896
Molecular FormulaC10H11F4NO3
Molecular Weight269.19 g/mol
Exact Mass269.07
IUPAC Name3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C10H11F4NO3/c11-7-2-1-5(18-10(12,13)14)3-6(7)9(17)8(16)4-15/h1-3,8-9,16-17H,4,15H2
InChIKeyIKVFKAZUBBQBFY-UHFFFAOYSA-N
XLogP1.08
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
(2R,3R)-3-amino-1,1,1-trifluoro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171266107
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171271754
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine
CID 171251766
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 171216239
(1R,2S)-1-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171266117
(1S)-2,2-difluoro-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171251769
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol (CID 170828896) is 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol is NCC(O)C(O)c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol?
The InChIKey is IKVFKAZUBBQBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NO3/c11-7-2-1-5(18-10(12,13)14)3-6(7)9(17)8(16)4-15/h1-3,8-9,16-17H,4,15H2.
What are the key properties of 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol?
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol has a molecular weight of 269.19 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).