3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline

C15H15FN2O2 — CID 80752089

IUPAC3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CN(C)c2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15FN2O2/c1-11-4-3-5-12(6-11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10H2,1-2H3
InChIKeyUHKMKZHNJJCWRT-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.68
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline

3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline (PubChem CID 80752089) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
PubChem CID80752089
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CN(C)c2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15FN2O2/c1-11-4-3-5-12(6-11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10H2,1-2H3
InChIKeyUHKMKZHNJJCWRT-UHFFFAOYSA-N
XLogP3.68
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline (CID 80752089) is 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline is Cc1cccc(CN(C)c2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The InChIKey is UHKMKZHNJJCWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-11-4-3-5-12(6-11)10-17(2)14-7-13(16)8-15(9-14)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline has a molecular weight of 274.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 80752089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).