4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol

C11H13F4NO3 — CID 171882137

IUPAC4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H13F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3-4,16H2
InChIKeyAGNCNFGPBGSDCX-UHFFFAOYSA-N
MW283.22 g/mol
LogP1.47
Rot. Bonds5

About 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol

4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol (PubChem CID 171882137) has the molecular formula C11H13F4NO3 and a molecular weight of 283.22 g/mol. Its IUPAC name is 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
PubChem CID171882137
Molecular FormulaC11H13F4NO3
Molecular Weight283.22 g/mol
Exact Mass283.08
IUPAC Name4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C11H13F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3-4,16H2
InChIKeyAGNCNFGPBGSDCX-UHFFFAOYSA-N
XLogP1.47
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901845
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
3-amino-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828896
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217
1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2,3-triol
CID 170818716
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-bromobutane-1,2-diol
CID 171892933
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-chloropropane-1,2-diol
CID 171862958
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
1-[2-amino-4-(trifluoromethoxy)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858863

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol (CID 171882137) is 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol is NCCC(O)C(O)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol?
The InChIKey is AGNCNFGPBGSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3/c12-8-5-6(19-11(13,14)15)1-2-7(8)10(18)9(17)3-4-16/h1-2,5,9-10,17-18H,3-4,16H2.
What are the key properties of 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol?
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol has a molecular weight of 283.22 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171882137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).