2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide

C15H16FN3 — CID 107117715

IUPAC2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2ccccc2)c1F
InChIInChI=1S/C15H16FN3/c1-19(12-7-3-2-4-8-12)10-11-6-5-9-13(14(11)16)15(17)18/h2-9H,10H2,1H3,(H3,17,18)
InChIKeyLDJBSIVMBSGVAX-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.75
Rot. Bonds4

About 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide

2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide (PubChem CID 107117715) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
PubChem CID107117715
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)c2ccccc2)c1F
InChIInChI=1S/C15H16FN3/c1-19(12-7-3-2-4-8-12)10-11-6-5-9-13(14(11)16)15(17)18/h2-9H,10H2,1H3,(H3,17,18)
InChIKeyLDJBSIVMBSGVAX-UHFFFAOYSA-N
XLogP2.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.75
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

2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117880
3-[(N-methylanilino)methyl]pyridine-2-carboximidamide
CID 55128400
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117984
3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116552
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117850
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide (CID 107117715) is 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)c2ccccc2)c1F.
What is the InChIKey of 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide?
The InChIKey is LDJBSIVMBSGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c1-19(12-7-3-2-4-8-12)10-11-6-5-9-13(14(11)16)15(17)18/h2-9H,10H2,1H3,(H3,17,18).
What are the key properties of 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide?
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide has a molecular weight of 257.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107117715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).