1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one

C13H16FNO4 — CID 114417284

IUPAC1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
SMILESCCC(C)C(=O)COc1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FNO4/c1-4-8(2)12(16)7-19-13-5-9(3)11(15(17)18)6-10(13)14/h5-6,8H,4,7H2,1-3H3
InChIKeyNXGDOQFNYVCIAI-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.04
Rot. Bonds6

About 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one

1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one (PubChem CID 114417284) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
PubChem CID114417284
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
SMILESCCC(C)C(=O)COc1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FNO4/c1-4-8(2)12(16)7-19-13-5-9(3)11(15(17)18)6-10(13)14/h5-6,8H,4,7H2,1-3H3
InChIKeyNXGDOQFNYVCIAI-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.04
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

2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one?
The IUPAC name of 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one (CID 114417284) is 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one.
What is the SMILES notation for 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one?
The canonical SMILES for 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one is CCC(C)C(=O)COc1cc(C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one?
The InChIKey is NXGDOQFNYVCIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-4-8(2)12(16)7-19-13-5-9(3)11(15(17)18)6-10(13)14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one?
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one has a molecular weight of 269.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one is sourced from PubChem (CID 114417284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).