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

C14H14FN3O2 — CID 80773224

IUPAC3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-9-10-3-2-4-11(15)5-10/h2-8,16-17H,9H2,1H3
InChIKeyJISATRBZIIBUSL-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.39
Rot. Bonds5

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

3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80773224) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80773224
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-9-10-3-2-4-11(15)5-10/h2-8,16-17H,9H2,1H3
InChIKeyJISATRBZIIBUSL-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-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
6-chloro-N-[(3-fluorophenyl)methyl]-4-nitropyridin-2-amine
CID 103888376
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80773224) is 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(NCc2cccc(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is JISATRBZIIBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-16-12-6-13(8-14(7-12)18(19)20)17-9-10-3-2-4-11(15)5-10/h2-8,16-17H,9H2,1H3.
What are the key properties of 3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[(3-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-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).