1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one

C9H9ClFNO — CID 130837810

IUPAC1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
SMILESNc1cc(F)ccc1CC(=O)CCl
InChIInChI=1S/C9H9ClFNO/c10-5-8(13)3-6-1-2-7(11)4-9(6)12/h1-2,4H,3,5,12H2
InChIKeyIIILQGIDHWATCI-UHFFFAOYSA-N
MW201.63 g/mol
LogP1.76
Rot. Bonds3

About 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one

1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one (PubChem CID 130837810) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
PubChem CID130837810
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
SMILESNc1cc(F)ccc1CC(=O)CCl
InChIInChI=1S/C9H9ClFNO/c10-5-8(13)3-6-1-2-7(11)4-9(6)12/h1-2,4H,3,5,12H2
InChIKeyIIILQGIDHWATCI-UHFFFAOYSA-N
XLogP1.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-fluorophenyl)-4-chlorobutan-2-one
CID 70088717
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
CID 6330703
CID 6330703
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
1-chloro-3-(4-fluoro-2-nitrophenyl)propan-2-one
CID 170836910
2-(3-chloropropyl)-5-fluoroaniline
CID 118853666
5-fluoro-2-(fluoromethyl)aniline
CID 91883417
(2-amino-4-fluorophenyl)methanesulfinic acid
CID 174464385
4-chloro-1-(4-fluoro-2-hydroxyphenyl)butan-2-one
CID 57127771
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
CID 130895679

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one (CID 130837810) is 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one is Nc1cc(F)ccc1CC(=O)CCl.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one?
The InChIKey is IIILQGIDHWATCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO/c10-5-8(13)3-6-1-2-7(11)4-9(6)12/h1-2,4H,3,5,12H2.
What are the key properties of 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one?
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one has a molecular weight of 201.63 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one is sourced from PubChem (CID 130837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).