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

C11H15F3N2O2 — CID 171881913

IUPAC4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)8-5-6(16)1-2-7(8)10(18)9(17)3-4-15/h1-2,5,9-10,17-18H,3-4,15-16H2
InChIKeyIGPUDDTUNWFOIB-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.03
Rot. Bonds4

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

4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171881913) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171881913
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)8-5-6(16)1-2-7(8)10(18)9(17)3-4-15/h1-2,5,9-10,17-18H,3-4,15-16H2
InChIKeyIGPUDDTUNWFOIB-UHFFFAOYSA-N
XLogP1.03
TPSA92.50 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 ≤ 51.03
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

4-(4-amino-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzonitrile
CID 171882163
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
3-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828543
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
4-amino-1-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171881977
3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828929
4-amino-1-[2-fluoro-4-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171882137
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171881913) is 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol is NCCC(O)C(O)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is IGPUDDTUNWFOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c12-11(13,14)8-5-6(16)1-2-7(8)10(18)9(17)3-4-15/h1-2,5,9-10,17-18H,3-4,15-16H2.
What are the key properties of 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol?
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 264.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171881913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).