4-amino-1-(2-amino-4-fluorophenyl)butan-1-one

C10H13FN2O — CID 105449885

IUPAC4-amino-1-(2-amino-4-fluorophenyl)butan-1-one
SMILESNCCCC(=O)c1ccc(F)cc1N
InChIInChI=1S/C10H13FN2O/c11-7-3-4-8(9(13)6-7)10(14)2-1-5-12/h3-4,6H,1-2,5,12-13H2
InChIKeyVSALGSINSOIDOD-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.33
Rot. Bonds4

About 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one

4-amino-1-(2-amino-4-fluorophenyl)butan-1-one (PubChem CID 105449885) has the molecular formula C10H13FN2O and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(2-amino-4-fluorophenyl)butan-1-one
PubChem CID105449885
Molecular FormulaC10H13FN2O
Molecular Weight196.22 g/mol
Exact Mass196.10
IUPAC Name4-amino-1-(2-amino-4-fluorophenyl)butan-1-one
SMILESNCCCC(=O)c1ccc(F)cc1N
InChIInChI=1S/C10H13FN2O/c11-7-3-4-8(9(13)6-7)10(14)2-1-5-12/h3-4,6H,1-2,5,12-13H2
InChIKeyVSALGSINSOIDOD-UHFFFAOYSA-N
XLogP1.33
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(2-amino-4-hydroxyphenyl)butan-1-one
CID 105448049
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4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
2-amino-4-fluoro-N-hydroxybenzamide
CID 11593504
4-chloro-1-(2,5-difluorophenyl)butan-1-one
CID 175501852
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008
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CID 107514831

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one?
The IUPAC name of 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one (CID 105449885) is 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one is NCCCC(=O)c1ccc(F)cc1N.
What is the InChIKey of 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one?
The InChIKey is VSALGSINSOIDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O/c11-7-3-4-8(9(13)6-7)10(14)2-1-5-12/h3-4,6H,1-2,5,12-13H2.
What are the key properties of 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one?
4-amino-1-(2-amino-4-fluorophenyl)butan-1-one has a molecular weight of 196.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-amino-4-fluorophenyl)butan-1-one is sourced from PubChem (CID 105449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).