3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

C16H17F2N3 — CID 114930355

IUPAC3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2N3/c1-21(10-13-14(17)6-3-7-15(13)18)9-11-4-2-5-12(8-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyCOEDCWXZQVTDRE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.88
Rot. Bonds5

About 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide

3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (PubChem CID 114930355) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
PubChem CID114930355
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)Cc2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2N3/c1-21(10-13-14(17)6-3-7-15(13)18)9-11-4-2-5-12(8-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyCOEDCWXZQVTDRE-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'}

Analyze 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-Dimethyl-benzyl)-4-trifluoromethyl-benzamidine
CID 44374616
4-Trifluoromethyl-N-(3-trifluoromethyl-benzyl)-benzamidine
CID 44374617
N-methyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 11951758
[3-[[Benzyl(methyl)amino]methyl]phenyl]methanamine
CID 20119723
N,N-dibutyl-5,6,7,8-tetrahydronaphthalene-1-carboximidamide;hydrochloride
CID 44522821
4-[[5-[(4-Carbamimidoylphenyl)methylamino]pentylamino]methyl]benzamidine
CID 490705
4-[[4-[(4-Carbamimidoylphenyl)methylamino]butylamino]methyl]benzamidine
CID 490707
N'-hydroxy-3-(piperidin-1-ylmethyl)benzene-1-carboximidamide
CID 24698176
3-(Piperidin-1-ylmethyl)benzene-1-carboximidamide dihydrochloride
CID 45792547
N'-hydroxy-3-[(piperidin-1-yl)methyl]benzene-1-carboximidamide
CID 57368829
2-(4-Fluorophenyl)-1-[(4-fluorophenyl)methyl]-4,5-dihydroimidazole
CID 46196874
Benzenecarboximidamide, N,N-diethyl-
CID 12240615

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide (CID 114930355) is 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)Cc2c(F)cccc2F)c1.
What is the InChIKey of 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
The InChIKey is COEDCWXZQVTDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-21(10-13-14(17)6-3-7-15(13)18)9-11-4-2-5-12(8-11)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide?
3-[[(2,6-difluorophenyl)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-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114930355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).