1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene

C14H17BrFNO3 — CID 114418254

IUPAC1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17BrFNO3/c1-4-14(3)12(15)7-13(14)20-11-5-8(2)10(17(18)19)6-9(11)16/h5-6,12-13H,4,7H2,1-3H3
InChIKeyVHULDNJADIHVNT-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.37
Rot. Bonds4

About 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene

1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene (PubChem CID 114418254) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
PubChem CID114418254
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Name1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1cc(C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H17BrFNO3/c1-4-14(3)12(15)7-13(14)20-11-5-8(2)10(17(18)19)6-9(11)16/h5-6,12-13H,4,7H2,1-3H3
InChIKeyVHULDNJADIHVNT-UHFFFAOYSA-N
XLogP4.37
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66352455
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418256
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66352678
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368090
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-tert-butyl-2-methylbenzene
CID 66344712
3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66366439
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66352230
2-(2-fluoro-5-methyl-4-nitrophenoxy)cyclohexan-1-ol
CID 114417732

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The IUPAC name of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene (CID 114418254) is 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The canonical SMILES for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene is CCC1(C)C(Br)CC1Oc1cc(C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
The InChIKey is VHULDNJADIHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-4-14(3)12(15)7-13(14)20-11-5-8(2)10(17(18)19)6-9(11)16/h5-6,12-13H,4,7H2,1-3H3.
What are the key properties of 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene?
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene has a molecular weight of 346.20 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene is sourced from PubChem (CID 114418254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).