5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline

C13H9BrF2N2O3 — CID 107100997

IUPAC5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
SMILESNc1cc(COc2cc(Br)cc(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF2N2O3/c14-8-4-9(15)13(16)12(5-8)21-6-7-1-2-11(18(19)20)10(17)3-7/h1-5H,6,17H2
InChIKeyWWXYFAMVMPMTRU-UHFFFAOYSA-N
MW359.13 g/mol
LogP3.80
Rot. Bonds4

About 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline

5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline (PubChem CID 107100997) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
PubChem CID107100997
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
SMILESNc1cc(COc2cc(Br)cc(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrF2N2O3/c14-8-4-9(15)13(16)12(5-8)21-6-7-1-2-11(18(19)20)10(17)3-7/h1-5H,6,17H2
InChIKeyWWXYFAMVMPMTRU-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
[5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107879103
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
5-(bromomethyl)-2-nitroaniline
CID 91281437
5-benzyl-2-nitroaniline
CID 166873369
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
CID 107101528
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline?
The IUPAC name of 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline (CID 107100997) is 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline.
What is the SMILES notation for 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline?
The canonical SMILES for 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline is Nc1cc(COc2cc(Br)cc(F)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline?
The InChIKey is WWXYFAMVMPMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c14-8-4-9(15)13(16)12(5-8)21-6-7-1-2-11(18(19)20)10(17)3-7/h1-5H,6,17H2.
What are the key properties of 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline?
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline has a molecular weight of 359.13 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline is sourced from PubChem (CID 107100997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).