1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine

C13H10F3N3O2 — CID 80803787

IUPAC1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESCNc1cccc(Nc2cc(F)c(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-6-8(15)7(14)5-9(12)16/h2-6,17-18H,1H3
InChIKeyYIJBFDMHLJHNEL-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.80
Rot. Bonds4

About 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine

1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine (PubChem CID 80803787) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
PubChem CID80803787
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESCNc1cccc(Nc2cc(F)c(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-6-8(15)7(14)5-9(12)16/h2-6,17-18H,1H3
InChIKeyYIJBFDMHLJHNEL-UHFFFAOYSA-N
XLogP3.80
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
N-methyl-2,3-dinitroaniline
CID 12620251
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
N-(2-fluoro-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80928610
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The IUPAC name of 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine (CID 80803787) is 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine is CNc1cccc(Nc2cc(F)c(F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
The InChIKey is YIJBFDMHLJHNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-17-10-3-2-4-11(13(10)19(20)21)18-12-6-8(15)7(14)5-9(12)16/h2-6,17-18H,1H3.
What are the key properties of 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine?
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine has a molecular weight of 297.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 80803787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).