N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline

C14H12BrFN2O2 — CID 78982385

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-9-6-11(3-5-14(9)18(19)20)17-8-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3
InChIKeyUIBURCQXRMZDKR-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.42
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline (PubChem CID 78982385) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
PubChem CID78982385
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
SMILESCc1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-9-6-11(3-5-14(9)18(19)20)17-8-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3
InChIKeyUIBURCQXRMZDKR-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.42
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-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline (CID 78982385) is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline is Cc1cc(NCc2ccc(Br)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline?
The InChIKey is UIBURCQXRMZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9-6-11(3-5-14(9)18(19)20)17-8-10-2-4-12(15)13(16)7-10/h2-7,17H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline has a molecular weight of 339.16 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 78982385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).