4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline

C13H9BrF2N2O3 — CID 118093664

IUPAC4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(F)cc2F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF2N2O3/c1-17-10-6-13(8(14)5-11(10)18(19)20)21-12-3-2-7(15)4-9(12)16/h2-6,17H,1H3
InChIKeyUDBHQDXBXAPCMS-UHFFFAOYSA-N
MW359.13 g/mol
LogP4.47
Rot. Bonds4

About 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline

4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline (PubChem CID 118093664) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
PubChem CID118093664
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(F)cc2F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF2N2O3/c1-17-10-6-13(8(14)5-11(10)18(19)20)21-12-3-2-7(15)4-9(12)16/h2-6,17H,1H3
InChIKeyUDBHQDXBXAPCMS-UHFFFAOYSA-N
XLogP4.47
TPSA64.40 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 ≤ 54.47
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-Dimethylamino-4-(o-aminophenoxy)trifluoronitrobenzene
CID 13866454
2-Bromo-8-ethoxyphenazine 5,10-dioxide
CID 248081
N-(5-Bromo-4-methoxy-2-nitrophenyl)acetamide
CID 235991
N-Methyl-N-[2-nitro-5-(pentafluorophenoxy)phenyl]amine
CID 18461402
5-Bromo-2-nitro-4-(1',1',2',2'-tetrafluoroethoxy)aniline
CID 19744225
2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
CID 67119767
5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
CID 68662048
n-[5-Bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 69219566
N-[5-bromo-2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 85650885
(3-Allyloxy-5,6-difluoro-2-nitro-phenyl)-(4-bromo-2-fluoro-phenyl)-amine
CID 86669359
(4-Bromo-2-fluoro-phenyl)-(2,5-difluoro-3-methoxy-6-nitro-phenyl)-amine
CID 86669364
N2-(4-bromo-2-fluoro-phenyl)-3,6-difluoro-4-methoxy-benzene-1,2-diamine
CID 86669372

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The IUPAC name of 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline (CID 118093664) is 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The canonical SMILES for 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline is CNc1cc(Oc2ccc(F)cc2F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
The InChIKey is UDBHQDXBXAPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c1-17-10-6-13(8(14)5-11(10)18(19)20)21-12-3-2-7(15)4-9(12)16/h2-6,17H,1H3.
What are the key properties of 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline?
4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline has a molecular weight of 359.13 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline is sourced from PubChem (CID 118093664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).