4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol

C10H12F3NO2 — CID 171881078

IUPAC4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(F)cc(F)c1F
InChIInChI=1S/C10H12F3NO2/c11-5-3-6(9(13)7(12)4-5)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1-2,14H2
InChIKeyXUFQWPWRSGKDOR-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.85
Rot. Bonds4

About 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol

4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol (PubChem CID 171881078) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
PubChem CID171881078
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Name4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(F)cc(F)c1F
InChIInChI=1S/C10H12F3NO2/c11-5-3-6(9(13)7(12)4-5)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1-2,14H2
InChIKeyXUFQWPWRSGKDOR-UHFFFAOYSA-N
XLogP0.85
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,5-trifluorophenyl)propane-1,3-diamine
CID 130900225
2-methyl-1-(2,3,5-trifluorophenyl)propan-1-ol
CID 130597949
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
CID 171268190
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-(2,3,5-trifluorophenyl)propan-1-amine
CID 115113253
4-amino-1-(4-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881338
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
(1S)-2-fluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 131081639

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol (CID 171881078) is 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol is NCCC(O)C(O)c1cc(F)cc(F)c1F.
What is the InChIKey of 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol?
The InChIKey is XUFQWPWRSGKDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c11-5-3-6(9(13)7(12)4-5)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1-2,14H2.
What are the key properties of 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol?
4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol has a molecular weight of 235.20 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171881078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).