4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid

C17H15FN2O8 — CID 11958704

IUPAC4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
SMILESCc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIInChI=1S/C15H13FN2O4.C2H2O4/c1-9-4-11(16)2-3-12(9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20;3-1(4)2(5)6/h2-6,17H,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyJPWDKZJMLXXCNK-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.54
Rot. Bonds4

About 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid

4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid (PubChem CID 11958704) has the molecular formula C17H15FN2O8 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
PubChem CID11958704
Molecular FormulaC17H15FN2O8
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid
SMILESCc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O
InChIInChI=1S/C15H13FN2O4.C2H2O4/c1-9-4-11(16)2-3-12(9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20;3-1(4)2(5)6/h2-6,17H,7-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyJPWDKZJMLXXCNK-UHFFFAOYSA-N
XLogP2.54
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine;oxalic acid
CID 126468065
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
2-[4-[(4-fluoro-2-methylanilino)methyl]phenyl]acetic acid
CID 103236050
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443603
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid?
The IUPAC name of 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid (CID 11958704) is 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid.
What is the SMILES notation for 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid?
The canonical SMILES for 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid is Cc1cc(F)ccc1NCc1cc2c(cc1[N+](=O)[O-])OCO2.O=C(O)C(=O)O.
What is the InChIKey of 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid?
The InChIKey is JPWDKZJMLXXCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4.C2H2O4/c1-9-4-11(16)2-3-12(9)17-7-10-5-14-15(22-8-21-14)6-13(10)18(19)20;3-1(4)2(5)6/h2-6,17H,7-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid?
4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid has a molecular weight of 394.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]aniline;oxalic acid is sourced from PubChem (CID 11958704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).