1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione

C10H7ClFNO2 — CID 91017167

IUPAC1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione
SMILES[H]/N=C(\C(=O)C(C)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H7ClFNO2/c1-5(14)10(15)9(13)6-2-3-7(11)8(12)4-6/h2-4,13H,1H3/b13-9-
InChIKeyUNCZJJUGHHRGSY-LCYFTJDESA-N
MW227.62 g/mol
LogP2.01
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione

1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione (PubChem CID 91017167) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione
PubChem CID91017167
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione
SMILES[H]/N=C(\C(=O)C(C)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H7ClFNO2/c1-5(14)10(15)9(13)6-2-3-7(11)8(12)4-6/h2-4,13H,1H3/b13-9-
InChIKeyUNCZJJUGHHRGSY-LCYFTJDESA-N
XLogP2.01
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-chloro-3-fluorobenzoic acid
CID 2736536
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
4-chloro-3-fluorobenzamide;hydrochloride
CID 157022559
1-(4-chloro-3-fluorophenyl)but-2-en-1-one
CID 162367029
1-(3-fluoro-4,5-dihydroxyphenyl)-1-iminopropan-2-one
CID 136594389
1-(3-chloro-4-fluorophenyl)ethanimine
CID 126491422
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
(4-chloro-3-fluorophenyl)-(4-propylphenyl)methanone
CID 107996346
(4-chloro-3-fluorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 107998197
(4-chloro-3-fluorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 107998445
butyl 4-chloro-3-fluorobenzoate
CID 107989502

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione (CID 91017167) is 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione is [H]/N=C(\C(=O)C(C)=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione?
The InChIKey is UNCZJJUGHHRGSY-LCYFTJDESA-N. The full InChI is InChI=1S/C10H7ClFNO2/c1-5(14)10(15)9(13)6-2-3-7(11)8(12)4-6/h2-4,13H,1H3/b13-9-.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione?
1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione has a molecular weight of 227.62 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-1-iminobutane-2,3-dione is sourced from PubChem (CID 91017167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).