1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone

C10H8ClF2NO4 — CID 129097435

IUPAC1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C10H8ClF2NO4/c1-4-7(11)3-6(5(2)15)9(18-10(12)13)8(4)14(16)17/h3,10H,1-2H3
InChIKeyUAWUTQWWXCVDGK-UHFFFAOYSA-N
MW279.63 g/mol
LogP3.36
Rot. Bonds4

About 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone

1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone (PubChem CID 129097435) has the molecular formula C10H8ClF2NO4 and a molecular weight of 279.63 g/mol. Its IUPAC name is 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
PubChem CID129097435
Molecular FormulaC10H8ClF2NO4
Molecular Weight279.63 g/mol
Exact Mass279.01
IUPAC Name1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C10H8ClF2NO4/c1-4-7(11)3-6(5(2)15)9(18-10(12)13)8(4)14(16)17/h3,10H,1-2H3
InChIKeyUAWUTQWWXCVDGK-UHFFFAOYSA-N
XLogP3.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.63
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171006575
tert-butyl N-[3-(6-acetyl-4-chloro-3-methyl-2-nitrophenoxy)propyl]carbamate
CID 129125128
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
1-[5-chloro-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-methyl-3-nitrophenyl]ethanone
CID 129097805
1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone
CID 171032969
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone (CID 129097435) is 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone is CC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone?
The InChIKey is UAWUTQWWXCVDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO4/c1-4-7(11)3-6(5(2)15)9(18-10(12)13)8(4)14(16)17/h3,10H,1-2H3.
What are the key properties of 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone?
1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone has a molecular weight of 279.63 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone is sourced from PubChem (CID 129097435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).