N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline

C15H15FN2O2 — CID 81310984

IUPACN-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
SMILESCc1ccc(C)c(CNc2c(F)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O2/c1-10-6-7-11(2)12(8-10)9-17-15-13(16)4-3-5-14(15)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyWUIRMISTKMHMKT-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.96
Rot. Bonds4

About N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline

N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81310984) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81310984
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
SMILESCc1ccc(C)c(CNc2c(F)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O2/c1-10-6-7-11(2)12(8-10)9-17-15-13(16)4-3-5-14(15)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyWUIRMISTKMHMKT-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-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoroaniline
CID 60687426
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
CID 81310700
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-[(2,5-dimethylphenyl)methyl]-2,3-difluoroaniline
CID 54957845
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline (CID 81310984) is N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline is Cc1ccc(C)c(CNc2c(F)cccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is WUIRMISTKMHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-6-7-11(2)12(8-10)9-17-15-13(16)4-3-5-14(15)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline?
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline 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-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).