1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone

C10H6F5NO4 — CID 171032396

IUPAC1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F5NO4/c1-4(17)5-2-6(10(13,14)15)8(20-9(11)12)3-7(5)16(18)19/h2-3,9H,1H3
InChIKeyNEYSGULVRVXGBX-UHFFFAOYSA-N
MW299.15 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone

1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171032396) has the molecular formula C10H6F5NO4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171032396
Molecular FormulaC10H6F5NO4
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F5NO4/c1-4(17)5-2-6(10(13,14)15)8(20-9(11)12)3-7(5)16(18)19/h2-3,9H,1H3
InChIKeyNEYSGULVRVXGBX-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.42
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-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
1-[4-(difluoromethoxy)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171031809
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 139291505
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
1-[3-(difluoromethoxy)-4-iodo-5-nitrophenyl]ethanone
CID 171032183
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone (CID 171032396) is 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C(F)(F)F)c(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NEYSGULVRVXGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F5NO4/c1-4(17)5-2-6(10(13,14)15)8(20-9(11)12)3-7(5)16(18)19/h2-3,9H,1H3.
What are the key properties of 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone?
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 299.15 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171032396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).