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

C11H12BrFN2O3 — CID 116739740

IUPAC3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
SMILESNC1CCC(Oc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrFN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-7-2-1-6(14)3-7/h4-7H,1-3,14H2
InChIKeyAJGCFBXEYSQSLF-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.76
Rot. Bonds3

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

3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine (PubChem CID 116739740) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
PubChem CID116739740
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine
SMILESNC1CCC(Oc2cc(Br)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrFN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-7-2-1-6(14)3-7/h4-7H,1-3,14H2
InChIKeyAJGCFBXEYSQSLF-UHFFFAOYSA-N
XLogP2.76
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.76
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-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797
3-(3-fluoro-5-nitrophenoxy)cyclopentan-1-amine
CID 79465301
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
3-(4,5-difluoro-2-nitrophenoxy)azetidine
CID 139591719
1-cyclopropyloxy-4-ethyl-5-fluoro-2-nitrobenzene
CID 159333833
3-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
[4-(4-fluoro-5-methyl-2-nitrophenoxy)cyclohexyl]methanol
CID 106825684

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine?
The IUPAC name of 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine (CID 116739740) is 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine is NC1CCC(Oc2cc(Br)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine?
The InChIKey is AJGCFBXEYSQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-7-2-1-6(14)3-7/h4-7H,1-3,14H2.
What are the key properties of 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine?
3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine has a molecular weight of 319.13 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-nitrophenoxy)cyclopentan-1-amine is sourced from PubChem (CID 116739740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).