4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol

C10H14F2N2O2 — CID 171881323

IUPAC4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1c(F)ccc(N)c1F
InChIInChI=1S/C10H14F2N2O2/c11-5-1-2-6(14)9(12)8(5)10(16)7(15)3-4-13/h1-2,7,10,15-16H,3-4,13-14H2
InChIKeyKGMQVQHMRPYJTL-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.29
Rot. Bonds4

About 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol

4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol (PubChem CID 171881323) has the molecular formula C10H14F2N2O2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
PubChem CID171881323
Molecular FormulaC10H14F2N2O2
Molecular Weight232.23 g/mol
Exact Mass232.10
IUPAC Name4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1c(F)ccc(N)c1F
InChIInChI=1S/C10H14F2N2O2/c11-5-1-2-6(14)9(12)8(5)10(16)7(15)3-4-13/h1-2,7,10,15-16H,3-4,13-14H2
InChIKeyKGMQVQHMRPYJTL-UHFFFAOYSA-N
XLogP0.29
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.29
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-(3-amino-2,6-difluorophenyl)propane-1,2,3-triol
CID 170817924
1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819942
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
4-amino-1-(4-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881338
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
3-amino-1-(2-chloro-3,6-difluorophenyl)propane-1,2-diol
CID 170829227
1-(2,6-difluoro-3-methylphenyl)propane-1,2,3-triol
CID 170819048
4-amino-1-(5-amino-6-chloro-2-pyridinyl)butane-1,2-diol
CID 171880901

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol (CID 171881323) is 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol is NCCC(O)C(O)c1c(F)ccc(N)c1F.
What is the InChIKey of 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol?
The InChIKey is KGMQVQHMRPYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O2/c11-5-1-2-6(14)9(12)8(5)10(16)7(15)3-4-13/h1-2,7,10,15-16H,3-4,13-14H2.
What are the key properties of 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol?
4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol has a molecular weight of 232.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171881323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).