2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline

C14H11BrF2N2O2 — CID 104815049

IUPAC2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(F)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-11(15)13(6-14(8)19(20)21)18-7-9-2-3-10(16)5-12(9)17/h2-6,18H,7H2,1H3
InChIKeyWBLIXTFZBSJZEL-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.56
Rot. Bonds4

About 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline

2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline (PubChem CID 104815049) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
PubChem CID104815049
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(F)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-11(15)13(6-14(8)19(20)21)18-7-9-2-3-10(16)5-12(9)17/h2-6,18H,7H2,1H3
InChIKeyWBLIXTFZBSJZEL-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline (CID 104815049) is 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline is Cc1cc(Br)c(NCc2ccc(F)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline?
The InChIKey is WBLIXTFZBSJZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8-4-11(15)13(6-14(8)19(20)21)18-7-9-2-3-10(16)5-12(9)17/h2-6,18H,7H2,1H3.
What are the key properties of 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline?
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline has a molecular weight of 357.15 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 104815049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).