N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline

C16H17FN2O2 — CID 63477435

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2ccc(F)cc2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H17FN2O2/c1-10-7-15(16(19(20)21)8-11(10)2)18-9-13-4-5-14(17)6-12(13)3/h4-8,18H,9H2,1-3H3
InChIKeyZILCARBGQTUDEF-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.27
Rot. Bonds4

About N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline

N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline (PubChem CID 63477435) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
PubChem CID63477435
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2ccc(F)cc2C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H17FN2O2/c1-10-7-15(16(19(20)21)8-11(10)2)18-9-13-4-5-14(17)6-12(13)3/h4-8,18H,9H2,1-3H3
InChIKeyZILCARBGQTUDEF-UHFFFAOYSA-N
XLogP4.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.27
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

2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline (CID 63477435) is N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline is Cc1cc(NCc2ccc(F)cc2C)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline?
The InChIKey is ZILCARBGQTUDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-7-15(16(19(20)21)8-11(10)2)18-9-13-4-5-14(17)6-12(13)3/h4-8,18H,9H2,1-3H3.
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline?
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline has a molecular weight of 288.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline is sourced from PubChem (CID 63477435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).