3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane

C17H28F2N4O2 — CID 158262023

IUPAC3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
SMILESC.C.C.CNc1cccc(F)c1N.CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H7FN2O2.C7H9FN2.3CH4/c1-9-6-4-2-3-5(8)7(6)10(11)12;1-10-6-4-2-3-5(8)7(6)9;;;/h2-4,9H,1H3;2-4,10H,9H2,1H3;3*1H4
InChIKeyGHZGJEVBLPGXRN-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.13
Rot. Bonds3

About 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane

3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane (PubChem CID 158262023) has the molecular formula C17H28F2N4O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane.

Molecular Properties

Compound Name3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
PubChem CID158262023
Molecular FormulaC17H28F2N4O2
Molecular Weight358.43 g/mol
Exact Mass358.22
IUPAC Name3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
SMILESC.C.C.CNc1cccc(F)c1N.CNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H7FN2O2.C7H9FN2.3CH4/c1-9-6-4-2-3-5(8)7(6)10(11)12;1-10-6-4-2-3-5(8)7(6)9;;;/h2-4,9H,1H3;2-4,10H,9H2,1H3;3*1H4
InChIKeyGHZGJEVBLPGXRN-UHFFFAOYSA-N
XLogP5.13
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
N,3-difluoro-2-nitroaniline
CID 87619715
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
N-methyl-2,3-dinitroaniline
CID 12620251
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
3-(fluoromethyl)-N-methyl-2-nitroaniline
CID 122662489
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
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
4-fluoro-N,2-dimethyl-3-nitroaniline
CID 131053180

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane?
The IUPAC name of 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane (CID 158262023) is 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane.
What is the SMILES notation for 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane?
The canonical SMILES for 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane is C.C.C.CNc1cccc(F)c1N.CNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane?
The InChIKey is GHZGJEVBLPGXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2.C7H9FN2.3CH4/c1-9-6-4-2-3-5(8)7(6)10(11)12;1-10-6-4-2-3-5(8)7(6)9;;;/h2-4,9H,1H3;2-4,10H,9H2,1H3;3*1H4.
What are the key properties of 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane?
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane has a molecular weight of 358.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane is sourced from PubChem (CID 158262023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).