2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol

C9H14FN3O — CID 167112532

IUPAC2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol
SMILESCNc1c(N)cc(NCCO)cc1F
InChIInChI=1S/C9H14FN3O/c1-12-9-7(10)4-6(5-8(9)11)13-2-3-14/h4-5,12-14H,2-3,11H2,1H3
InChIKeyOEHFLVZWZTVVIR-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.85
Rot. Bonds4

About 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol

2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol (PubChem CID 167112532) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol.

Molecular Properties

Compound Name2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol
PubChem CID167112532
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol
SMILESCNc1c(N)cc(NCCO)cc1F
InChIInChI=1S/C9H14FN3O/c1-12-9-7(10)4-6(5-8(9)11)13-2-3-14/h4-5,12-14H,2-3,11H2,1H3
InChIKeyOEHFLVZWZTVVIR-UHFFFAOYSA-N
XLogP0.85
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol?
The IUPAC name of 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol (CID 167112532) is 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol.
What is the SMILES notation for 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol?
The canonical SMILES for 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol is CNc1c(N)cc(NCCO)cc1F.
What is the InChIKey of 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol?
The InChIKey is OEHFLVZWZTVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-12-9-7(10)4-6(5-8(9)11)13-2-3-14/h4-5,12-14H,2-3,11H2,1H3.
What are the key properties of 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol?
2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol has a molecular weight of 199.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-fluoro-4-(methylamino)anilino]ethanol is sourced from PubChem (CID 167112532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).