3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

C16H17F2N3 — CID 28802600

IUPAC3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H17F2N3/c1-21(9-11-3-2-4-14(17)7-11)10-13-6-5-12(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyBDJSSBAQLPVFSD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.88
Rot. Bonds5

About 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (PubChem CID 28802600) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
PubChem CID28802600
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cccc(F)c2)c(F)c1
InChIInChI=1S/C16H17F2N3/c1-21(9-11-3-2-4-14(17)7-11)10-13-6-5-12(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyBDJSSBAQLPVFSD-UHFFFAOYSA-N
XLogP2.88
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Stilbamidine
CID 5351747
4,4'-(Ethene-1,2-diyl)di(benzene-1-carboximidamide)
CID 8811
N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
N-benzyl-4-(trifluoromethyl)benzene-1-carboximidamide
CID 44374892
4-[[4-[(4-Carbamimidoylphenyl)methyl]piperazin-1-yl]methyl]benzenecarboximidamide;tetrahydrochloride
CID 145981623
N-[(2-fluorophenyl)methyl]-1-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 127045289
N-[(3-fluorophenyl)methyl]-1-[4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 127045445
N-[(4-fluorophenyl)methyl]-1-[4-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 127045446
N,N-dimethylbenzamidine
CID 361540
Piperidine, 1-(iminophenylmethyl)-
CID 361543
4-[[(Phenylmethyl)methylamino]methyl]benzenemethanamine
CID 23301889
N-[(4-fluorophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 23522973

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (CID 28802600) is 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)Cc2cccc(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The InChIKey is BDJSSBAQLPVFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-21(9-11-3-2-4-14(17)7-11)10-13-6-5-12(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide has a molecular weight of 289.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 28802600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).