1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one

C11H12ClF2NO2 — CID 112574809

IUPAC1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
SMILESCOc1c(C)cnc(CC(=O)C(F)(F)Cl)c1C
InChIInChI=1S/C11H12ClF2NO2/c1-6-5-15-8(7(2)10(6)17-3)4-9(16)11(12,13)14/h5H,4H2,1-3H3
InChIKeyUHWPOZHKDYUVSN-UHFFFAOYSA-N
MW263.67 g/mol
LogP2.65
Rot. Bonds4

About 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one

1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one (PubChem CID 112574809) has the molecular formula C11H12ClF2NO2 and a molecular weight of 263.67 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
PubChem CID112574809
Molecular FormulaC11H12ClF2NO2
Molecular Weight263.67 g/mol
Exact Mass263.05
IUPAC Name1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
SMILESCOc1c(C)cnc(CC(=O)C(F)(F)Cl)c1C
InChIInChI=1S/C11H12ClF2NO2/c1-6-5-15-8(7(2)10(6)17-3)4-9(16)11(12,13)14/h5H,4H2,1-3H3
InChIKeyUHWPOZHKDYUVSN-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.67
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3,5-dimethyl-2-pyridinyl)butan-2-one
CID 62620221
3-amino-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-3-methylhexan-2-one
CID 116557113
1-(4-fluorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 62620937
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-(methylamino)butan-2-one
CID 116561189
1-(2-chloro-4-fluorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 62946334
1-(4-aminophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 116548821
1-(3-bicyclo[3.1.0]hexanyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 114968264
3-amino-4-methoxy-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)butan-2-one
CID 116594134
3-ethoxy-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4,4-dimethylpentan-2-one
CID 116709812
1-(3-chloro-2-methylphenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 107101566
2-(4-methoxy-3,5-dimethyl-2-pyridinyl)-1-pyrrolidin-2-ylethanone
CID 116547474
1-(3-fluorophenyl)-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one
CID 62621914

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one (CID 112574809) is 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one is COc1c(C)cnc(CC(=O)C(F)(F)Cl)c1C.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one?
The InChIKey is UHWPOZHKDYUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2/c1-6-5-15-8(7(2)10(6)17-3)4-9(16)11(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one?
1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one has a molecular weight of 263.67 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 112574809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).