1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one

C12H12F3NO4 — CID 118238787

IUPAC1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
SMILESCC(C)Oc1ccc(C(F)C(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4/c1-6(2)20-9-4-3-7(5-8(9)16(18)19)10(13)11(17)12(14)15/h3-6,10,12H,1-2H3
InChIKeyWHZZZVWZPVWTLK-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.23
Rot. Bonds6

About 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one

1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one (PubChem CID 118238787) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one.

Molecular Properties

Compound Name1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
PubChem CID118238787
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one
SMILESCC(C)Oc1ccc(C(F)C(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4/c1-6(2)20-9-4-3-7(5-8(9)16(18)19)10(13)11(17)12(14)15/h3-6,10,12H,1-2H3
InChIKeyWHZZZVWZPVWTLK-UHFFFAOYSA-N
XLogP3.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.23
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
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
2-nitro-4-propan-2-yloxyphenol
CID 11820026
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060
2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
5-nitro-4-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 139291505
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one?
The IUPAC name of 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one (CID 118238787) is 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one.
What is the SMILES notation for 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one?
The canonical SMILES for 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one is CC(C)Oc1ccc(C(F)C(=O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one?
The InChIKey is WHZZZVWZPVWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-6(2)20-9-4-3-7(5-8(9)16(18)19)10(13)11(17)12(14)15/h3-6,10,12H,1-2H3.
What are the key properties of 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one?
1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one has a molecular weight of 291.23 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trifluoro-3-(3-nitro-4-propan-2-yloxyphenyl)propan-2-one is sourced from PubChem (CID 118238787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).