3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

C10H12F4N2O2 — CID 170828929

IUPAC3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H12F4N2O2/c11-6-1-4(9(18)8(17)3-15)5(2-7(6)16)10(12,13)14/h1-2,8-9,17-18H,3,15-16H2
InChIKeyDBNAUTLQXGSIMQ-UHFFFAOYSA-N
MW268.21 g/mol
LogP0.78
Rot. Bonds3

About 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol

3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 170828929) has the molecular formula C10H12F4N2O2 and a molecular weight of 268.21 g/mol. Its IUPAC name is 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID170828929
Molecular FormulaC10H12F4N2O2
Molecular Weight268.21 g/mol
Exact Mass268.08
IUPAC Name3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H12F4N2O2/c11-6-1-4(9(18)8(17)3-15)5(2-7(6)16)10(12,13)14/h1-2,8-9,17-18H,3,15-16H2
InChIKeyDBNAUTLQXGSIMQ-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 50.78
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-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
3-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829262
3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
3-amino-1-[2-hydroxy-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828607
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol (CID 170828929) is 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is NCC(O)C(O)c1cc(F)c(N)cc1C(F)(F)F.
What is the InChIKey of 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is DBNAUTLQXGSIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2/c11-6-1-4(9(18)8(17)3-15)5(2-7(6)16)10(12,13)14/h1-2,8-9,17-18H,3,15-16H2.
What are the key properties of 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol?
3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 268.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).