3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol

C11H14FNO4 — CID 58413251

IUPAC3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
SMILESCC(Oc1cc(F)ccc1[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C11H14FNO4/c1-7(11(2,3)14)17-10-6-8(12)4-5-9(10)13(15)16/h4-7,14H,1-3H3
InChIKeyKUHLPXWATKHSDB-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.27
Rot. Bonds4

About 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol

3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol (PubChem CID 58413251) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
PubChem CID58413251
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
SMILESCC(Oc1cc(F)ccc1[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C11H14FNO4/c1-7(11(2,3)14)17-10-6-8(12)4-5-9(10)13(15)16/h4-7,14H,1-3H3
InChIKeyKUHLPXWATKHSDB-UHFFFAOYSA-N
XLogP2.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
tert-butyl N-[3-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 58413304
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928
tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 131731918
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
(2R)-N-cyclopentyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631804

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol?
The IUPAC name of 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol (CID 58413251) is 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol.
What is the SMILES notation for 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol?
The canonical SMILES for 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol is CC(Oc1cc(F)ccc1[N+](=O)[O-])C(C)(C)O.
What is the InChIKey of 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol?
The InChIKey is KUHLPXWATKHSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-7(11(2,3)14)17-10-6-8(12)4-5-9(10)13(15)16/h4-7,14H,1-3H3.
What are the key properties of 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol?
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol has a molecular weight of 243.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol is sourced from PubChem (CID 58413251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).