N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline

C14H12BrFN2O2 — CID 61395180

IUPACN-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
SMILESCN(Cc1ccccc1Br)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-17(9-10-5-2-3-6-11(10)15)13-8-4-7-12(16)14(13)18(19)20/h2-8H,9H2,1H3
InChIKeyNQOGEZRZDVHXCI-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.13
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline

N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline (PubChem CID 61395180) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
PubChem CID61395180
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC NameN-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
SMILESCN(Cc1ccccc1Br)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12BrFN2O2/c1-17(9-10-5-2-3-6-11(10)15)13-8-4-7-12(16)14(13)18(19)20/h2-8H,9H2,1H3
InChIKeyNQOGEZRZDVHXCI-UHFFFAOYSA-N
XLogP4.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.13
H-Bond Donors ≤ 50
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

3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
2-(1-aminoethyl)-N-[(2-bromophenyl)methyl]-3-fluoro-N-methylaniline
CID 61416480
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
2-(aminomethyl)-3-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 114879482
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline (CID 61395180) is N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline is CN(Cc1ccccc1Br)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline?
The InChIKey is NQOGEZRZDVHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-17(9-10-5-2-3-6-11(10)15)13-8-4-7-12(16)14(13)18(19)20/h2-8H,9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline?
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline has a molecular weight of 339.16 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline is sourced from PubChem (CID 61395180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).