3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one

C9H8ClF2NO — CID 84787105

IUPAC3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF2NO/c10-6-4-7(11)5(3-8(6)12)9(14)1-2-13/h3-4H,1-2,13H2
InChIKeyVLPIMWSNVWEICP-UHFFFAOYSA-N
MW219.62 g/mol
LogP2.15
Rot. Bonds3

About 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one

3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one (PubChem CID 84787105) has the molecular formula C9H8ClF2NO and a molecular weight of 219.62 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
PubChem CID84787105
Molecular FormulaC9H8ClF2NO
Molecular Weight219.62 g/mol
Exact Mass219.03
IUPAC Name3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
SMILESNCCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H8ClF2NO/c10-6-4-7(11)5(3-8(6)12)9(14)1-2-13/h3-4H,1-2,13H2
InChIKeyVLPIMWSNVWEICP-UHFFFAOYSA-N
XLogP2.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
CID 114962072
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
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1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 115816050
2-amino-1-(4-chloro-2-fluoro-5-methylphenyl)ethanone
CID 130953142
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
2-(4-bromophenyl)-1-(4-chloro-2,5-difluorophenyl)ethanone
CID 82771447
N-(4-aminobutyl)-4-chloro-2,5-difluorobenzamide
CID 82783569
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one (CID 84787105) is 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one is NCCC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one?
The InChIKey is VLPIMWSNVWEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO/c10-6-4-7(11)5(3-8(6)12)9(14)1-2-13/h3-4H,1-2,13H2.
What are the key properties of 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one?
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one has a molecular weight of 219.62 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one is sourced from PubChem (CID 84787105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).