[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium

C16H13ClF2NO2+ — CID 164954763

IUPAC[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cc(CC(=O)Cc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C16H13ClF2NO2/c1-20(22)16-9-11(2-4-13(16)17)7-12(21)6-10-3-5-14(18)15(19)8-10/h2-5,8-9H,6-7H2,1H3/q+1
InChIKeyMPZXLNGQKZIFFK-UHFFFAOYSA-N
MW324.73 g/mol
LogP4.01
Rot. Bonds5

About [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium

[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium (PubChem CID 164954763) has the molecular formula C16H13ClF2NO2+ and a molecular weight of 324.73 g/mol. Its IUPAC name is [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium
PubChem CID164954763
Molecular FormulaC16H13ClF2NO2+
Molecular Weight324.73 g/mol
Exact Mass324.06
IUPAC Name[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cc(CC(=O)Cc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C16H13ClF2NO2/c1-20(22)16-9-11(2-4-13(16)17)7-12(21)6-10-3-5-14(18)15(19)8-10/h2-5,8-9H,6-7H2,1H3/q+1
InChIKeyMPZXLNGQKZIFFK-UHFFFAOYSA-N
XLogP4.01
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)propan-2-one
CID 165048389
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911
1-(3-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)propan-2-one
CID 82920301
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
CID 116588965
1-(3-bromo-5-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-one
CID 115786755
1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 107890837
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-one
CID 114980514

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium?
The IUPAC name of [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium (CID 164954763) is [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium?
The canonical SMILES for [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium is C[N+](=O)c1cc(CC(=O)Cc2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium?
The InChIKey is MPZXLNGQKZIFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2NO2/c1-20(22)16-9-11(2-4-13(16)17)7-12(21)6-10-3-5-14(18)15(19)8-10/h2-5,8-9H,6-7H2,1H3/q+1.
What are the key properties of [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium?
[2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium has a molecular weight of 324.73 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[3-(3,4-difluorophenyl)-2-oxopropyl]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 164954763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).