N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline

C14H11BrF2N2O2 — CID 103585093

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-12(17)13(6-11(8)16)18-7-9-2-3-10(15)5-14(9)19(20)21/h2-6,18H,7H2,1H3
InChIKeyFUDQAOLNQJKBNI-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.56
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline

N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline (PubChem CID 103585093) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
PubChem CID103585093
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-12(17)13(6-11(8)16)18-7-9-2-3-10(15)5-14(9)19(20)21/h2-6,18H,7H2,1H3
InChIKeyFUDQAOLNQJKBNI-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

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline (CID 103585093) is N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline is Cc1cc(F)c(NCc2ccc(Br)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline?
The InChIKey is FUDQAOLNQJKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8-4-12(17)13(6-11(8)16)18-7-9-2-3-10(15)5-14(9)19(20)21/h2-6,18H,7H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline?
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-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]-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103585093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).