2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone

C11H12FNO4 — CID 118247634

IUPAC2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CF)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyGYTGKEYPLDEPEO-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.53
Rot. Bonds5

About 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone

2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone (PubChem CID 118247634) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
PubChem CID118247634
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CF)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3
InChIKeyGYTGKEYPLDEPEO-UHFFFAOYSA-N
XLogP2.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.53
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

3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
CID 118238787
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone (CID 118247634) is 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)CF)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is GYTGKEYPLDEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-7(2)17-11-4-3-8(10(14)6-12)5-9(11)13(15)16/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone?
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 241.22 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 118247634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).