N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline

C15H15FN2O2 — CID 47282781

IUPACN-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2F)c(C)c1
InChIInChI=1S/C15H15FN2O2/c1-10-3-4-12(11(2)7-10)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyXLFXUBGGWFOJMO-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.96
Rot. Bonds4

About N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline

N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 47282781) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID47282781
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])cc2F)c(C)c1
InChIInChI=1S/C15H15FN2O2/c1-10-3-4-12(11(2)7-10)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3
InChIKeyXLFXUBGGWFOJMO-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-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-fluoro-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43772308
N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875777
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline (CID 47282781) is N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])cc2F)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is XLFXUBGGWFOJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-3-4-12(11(2)7-10)9-17-15-6-5-13(18(19)20)8-14(15)16/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline?
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-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-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 47282781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).