5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline

C14H11BrF2N2O2 — CID 107591900

IUPAC5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-11(16)10(15)6-13(8)18-7-9-2-3-14(19(20)21)12(17)5-9/h2-6,18H,7H2,1H3
InChIKeySPMSRIZTICMJKZ-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.56
Rot. Bonds4

About 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline

5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline (PubChem CID 107591900) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
PubChem CID107591900
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC Name5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H11BrF2N2O2/c1-8-4-11(16)10(15)6-13(8)18-7-9-2-3-14(19(20)21)12(17)5-9/h2-6,18H,7H2,1H3
InChIKeySPMSRIZTICMJKZ-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-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline (CID 107591900) is 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is SPMSRIZTICMJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8-4-11(16)10(15)6-13(8)18-7-9-2-3-14(19(20)21)12(17)5-9/h2-6,18H,7H2,1H3.
What are the key properties of 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline?
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-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 5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 107591900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).