N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline

C15H15FN2O2 — CID 115980289

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(F)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15FN2O2/c1-10-4-3-5-15(11(10)2)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyICGYYFVDFSCMHS-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.96
Rot. Bonds4

About N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline

N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline (PubChem CID 115980289) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
PubChem CID115980289
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
SMILESCc1cccc(NCc2cc(F)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H15FN2O2/c1-10-4-3-5-15(11(10)2)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyICGYYFVDFSCMHS-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

2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
N-[(4-fluorophenyl)methyl]-2,3-dimethylaniline
CID 40632168
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline (CID 115980289) is N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline is Cc1cccc(NCc2cc(F)cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline?
The InChIKey is ICGYYFVDFSCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-4-3-5-15(11(10)2)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline?
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-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-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 115980289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).