[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine

C13H9BrF2N2O3 — CID 65429448

IUPAC[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
SMILESNCc1cc(F)c(Oc2ccc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H9BrF2N2O3/c14-8-1-2-12(11(5-8)18(19)20)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H,6,17H2
InChIKeyRAWLNYBZSDFEBF-UHFFFAOYSA-N
MW359.13 g/mol
LogP3.89
Rot. Bonds4

About [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine

[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine (PubChem CID 65429448) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
PubChem CID65429448
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
SMILESNCc1cc(F)c(Oc2ccc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H9BrF2N2O3/c14-8-1-2-12(11(5-8)18(19)20)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H,6,17H2
InChIKeyRAWLNYBZSDFEBF-UHFFFAOYSA-N
XLogP3.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 53.89
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

[4-(2,4-dibromophenoxy)-3,5-difluorophenyl]methanamine
CID 64720890
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
CID 65431306
4-(4-bromo-2-fluorophenoxy)-3-nitrobenzenesulfonamide
CID 9112472
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-fluoro-5-(4-fluoro-2-nitrophenoxy)phenyl]methanamine
CID 106531299
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine?
The IUPAC name of [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine (CID 65429448) is [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine.
What is the SMILES notation for [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine?
The canonical SMILES for [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine is NCc1cc(F)c(Oc2ccc(Br)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine?
The InChIKey is RAWLNYBZSDFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c14-8-1-2-12(11(5-8)18(19)20)21-13-9(15)3-7(6-17)4-10(13)16/h1-5H,6,17H2.
What are the key properties of [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine?
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine has a molecular weight of 359.13 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine is sourced from PubChem (CID 65429448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).