3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine

C14H18BrFN2O3 — CID 103484351

IUPAC3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
SMILESCCC1(CC)C(N)CC1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrFN2O3/c1-3-14(4-2)12(17)7-13(14)21-11-6-9(16)8(15)5-10(11)18(19)20/h5-6,12-13H,3-4,7,17H2,1-2H3
InChIKeyDKEFSXVFWORAIB-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.78
Rot. Bonds5

About 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine

3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine (PubChem CID 103484351) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
PubChem CID103484351
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
SMILESCCC1(CC)C(N)CC1Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrFN2O3/c1-3-14(4-2)12(17)7-13(14)21-11-6-9(16)8(15)5-10(11)18(19)20/h5-6,12-13H,3-4,7,17H2,1-2H3
InChIKeyDKEFSXVFWORAIB-UHFFFAOYSA-N
XLogP3.78
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.78
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

3-(2,5-dimethyl-4-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66352230
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66359421
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 116739740
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-ethyl-2-methyl-3-(5-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 66357396
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine (CID 103484351) is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine is CCC1(CC)C(N)CC1Oc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine?
The InChIKey is DKEFSXVFWORAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-3-14(4-2)12(17)7-13(14)21-11-6-9(16)8(15)5-10(11)18(19)20/h5-6,12-13H,3-4,7,17H2,1-2H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine?
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine has a molecular weight of 361.21 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine is sourced from PubChem (CID 103484351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).