1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one

C10H9F2NO4 — CID 118813264

IUPAC1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-6(14)4-7-2-3-8(17-10(11)12)5-9(7)13(15)16/h2-3,5,10H,4H2,1H3
InChIKeyMOTMNVHGACZGCR-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.33
Rot. Bonds5

About 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one

1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one (PubChem CID 118813264) has the molecular formula C10H9F2NO4 and a molecular weight of 245.18 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
PubChem CID118813264
Molecular FormulaC10H9F2NO4
Molecular Weight245.18 g/mol
Exact Mass245.05
IUPAC Name1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9F2NO4/c1-6(14)4-7-2-3-8(17-10(11)12)5-9(7)13(15)16/h2-3,5,10H,4H2,1H3
InChIKeyMOTMNVHGACZGCR-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.33
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

4-(difluoromethoxy)-2-nitroaniline
CID 15906034
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
4-[[4-(difluoromethoxy)-2-nitrophenyl]methyl]-2,6,6-trimethyloxazinane-3,5-dione
CID 22866453
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one?
The IUPAC name of 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one (CID 118813264) is 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one?
The canonical SMILES for 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one is CC(=O)Cc1ccc(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one?
The InChIKey is MOTMNVHGACZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4/c1-6(14)4-7-2-3-8(17-10(11)12)5-9(7)13(15)16/h2-3,5,10H,4H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one?
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one has a molecular weight of 245.18 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one is sourced from PubChem (CID 118813264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).