3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H14FN3O2 — CID 80776834

IUPAC3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-16-11-6-12(8-13(7-11)18(19)20)17-9-10-4-2-3-5-14(10)15/h2-8,16-17H,9H2,1H3
InChIKeyKXVQUCOFRYTSJT-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.39
Rot. Bonds5

About 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80776834) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80776834
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCc2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-16-11-6-12(8-13(7-11)18(19)20)17-9-10-4-2-3-5-14(10)15/h2-8,16-17H,9H2,1H3
InChIKeyKXVQUCOFRYTSJT-UHFFFAOYSA-N
XLogP3.39
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-[(2-chlorophenyl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80932130
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
1-N-methyl-5-nitro-3-N-(2-phenylpropyl)benzene-1,3-diamine
CID 104592594
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80776834) is 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(NCc2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is KXVQUCOFRYTSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-16-11-6-12(8-13(7-11)18(19)20)17-9-10-4-2-3-5-14(10)15/h2-8,16-17H,9H2,1H3.
What are the key properties of 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 275.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80776834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).