3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol

C15H17FN2O2 — CID 18371387

IUPAC3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cccc(F)c2)c1
InChIInChI=1S/C15H17FN2O2/c16-11-3-1-2-10(6-11)14-7-12(17)4-5-15(14)18-8-13(20)9-19/h1-7,13,18-20H,8-9,17H2
InChIKeyNAIUCWOWJJFXBQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.84
Rot. Bonds5

About 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol

3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol (PubChem CID 18371387) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
PubChem CID18371387
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cccc(F)c2)c1
InChIInChI=1S/C15H17FN2O2/c16-11-3-1-2-10(6-11)14-7-12(17)4-5-15(14)18-8-13(20)9-19/h1-7,13,18-20H,8-9,17H2
InChIKeyNAIUCWOWJJFXBQ-UHFFFAOYSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.84
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

3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
CID 23286915
3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
CID 18371380
3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
CID 18371616
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
CID 18799049
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
3-[2-(3-methylphenyl)anilino]propane-1,2-diol
CID 168593271
4-fluoro-3-(3-fluorophenyl)aniline
CID 46312186
2-[4-amino-2-(3-chlorophenyl)anilino]ethanol
CID 18371420
2-[4-amino-2-[3-(trifluoromethyl)phenyl]anilino]ethanol
CID 18371433
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-[2,4-diamino-6-(3-aminophenyl)phenyl]propane-1,2-diol
CID 154240692

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol (CID 18371387) is 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol is Nc1ccc(NCC(O)CO)c(-c2cccc(F)c2)c1.
What is the InChIKey of 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol?
The InChIKey is NAIUCWOWJJFXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-11-3-1-2-10(6-11)14-7-12(17)4-5-15(14)18-8-13(20)9-19/h1-7,13,18-20H,8-9,17H2.
What are the key properties of 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol?
3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol has a molecular weight of 276.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol is sourced from PubChem (CID 18371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).