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

C11H16F2N2O2 — CID 171890299

IUPAC1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(N)c(F)c1F
InChIInChI=1S/C11H16F2N2O2/c1-15-5-4-8(16)11(17)6-2-3-7(14)10(13)9(6)12/h2-3,8,11,15-17H,4-5,14H2,1H3
InChIKeyIEMWZUFQCXUCGK-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.55
Rot. Bonds5

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

1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890299) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890299
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(N)c(F)c1F
InChIInChI=1S/C11H16F2N2O2/c1-15-5-4-8(16)11(17)6-2-3-7(14)10(13)9(6)12/h2-3,8,11,15-17H,4-5,14H2,1H3
InChIKeyIEMWZUFQCXUCGK-UHFFFAOYSA-N
XLogP0.55
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)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

1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
methyl 4-(4-amino-2,3-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895672
1-(3-amino-6-fluoro-2-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889865
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol (CID 171890299) is 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(N)c(F)c1F.
What is the InChIKey of 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is IEMWZUFQCXUCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-15-5-4-8(16)11(17)6-2-3-7(14)10(13)9(6)12/h2-3,8,11,15-17H,4-5,14H2,1H3.
What are the key properties of 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol?
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 246.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).