N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline

C14H11BrF2N2O2 — CID 114381464

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])c1F
InChIInChI=1S/C14H11BrF2N2O2/c1-8-2-5-11(16)14(13(8)17)18-7-9-3-4-10(15)6-12(9)19(20)21/h2-6,18H,7H2,1H3
InChIKeyZENCJVUEHNJTFY-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.56
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline

N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 114381464) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID114381464
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])c1F
InChIInChI=1S/C14H11BrF2N2O2/c1-8-2-5-11(16)14(13(8)17)18-7-9-3-4-10(15)6-12(9)19(20)21/h2-6,18H,7H2,1H3
InChIKeyZENCJVUEHNJTFY-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

N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
N-[(4-bromo-2-nitrophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 114385543
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818043

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline (CID 114381464) is N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])c1F.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is ZENCJVUEHNJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8-2-5-11(16)14(13(8)17)18-7-9-3-4-10(15)6-12(9)19(20)21/h2-6,18H,7H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline?
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline 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 N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 114381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).