N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline

C15H15FN2O2 — CID 62332074

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-10-4-3-5-11(2)15(10)17-9-12-8-13(16)6-7-14(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyPKWVJVJXUACYJS-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.96
Rot. Bonds4

About N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline

N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline (PubChem CID 62332074) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
PubChem CID62332074
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-10-4-3-5-11(2)15(10)17-9-12-8-13(16)6-7-14(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyPKWVJVJXUACYJS-UHFFFAOYSA-N
XLogP3.96
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.96
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-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
2-bromo-4,6-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443621
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443603
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline (CID 62332074) is N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline is Cc1cccc(C)c1NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline?
The InChIKey is PKWVJVJXUACYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-4-3-5-11(2)15(10)17-9-12-8-13(16)6-7-14(12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline?
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline has a molecular weight of 274.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 62332074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).