3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol

C12H14FNO4 — CID 104832503

IUPAC3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-12(2)9(15)6-10(12)18-11-7(13)4-3-5-8(11)14(16)17/h3-5,9-10,15H,6H2,1-2H3
InChIKeyBMRUCEABSQYLEO-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.27
Rot. Bonds3

About 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol

3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol (PubChem CID 104832503) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
PubChem CID104832503
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-12(2)9(15)6-10(12)18-11-7(13)4-3-5-8(11)14(16)17/h3-5,9-10,15H,6H2,1-2H3
InChIKeyBMRUCEABSQYLEO-UHFFFAOYSA-N
XLogP2.27
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
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

2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
CID 104832502
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345836
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
CID 114630935
1-amino-3-(2-fluoro-6-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 104832318
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
3-(3,4-difluorophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345004
3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 111457115
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol (CID 104832503) is 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1Oc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
The InChIKey is BMRUCEABSQYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-12(2)9(15)6-10(12)18-11-7(13)4-3-5-8(11)14(16)17/h3-5,9-10,15H,6H2,1-2H3.
What are the key properties of 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol?
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol has a molecular weight of 255.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 104832503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).