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

C15H14BrFN2O2 — CID 104757456

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C15H14BrFN2O2/c1-9-5-10(2)15(19(20)21)7-14(9)18-8-11-6-12(16)3-4-13(11)17/h3-7,18H,8H2,1-2H3
InChIKeyWBYMGIBFQNQTSU-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.73
Rot. Bonds4

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

N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline (PubChem CID 104757456) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
PubChem CID104757456
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1F
InChIInChI=1S/C15H14BrFN2O2/c1-9-5-10(2)15(19(20)21)7-14(9)18-8-11-6-12(16)3-4-13(11)17/h3-7,18H,8H2,1-2H3
InChIKeyWBYMGIBFQNQTSU-UHFFFAOYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.73
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-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline (CID 104757456) is N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The InChIKey is WBYMGIBFQNQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-9-5-10(2)15(19(20)21)7-14(9)18-8-11-6-12(16)3-4-13(11)17/h3-7,18H,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline has a molecular weight of 353.19 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).