4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide

C16H17ClFN3 — CID 61417008

IUPAC4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2ccccc2Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3/c1-21(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyCCNGIVBVZMFPFZ-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.40
Rot. Bonds5

About 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide

4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide (PubChem CID 61417008) has the molecular formula C16H17ClFN3 and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
PubChem CID61417008
Molecular FormulaC16H17ClFN3
Molecular Weight305.78 g/mol
Exact Mass305.11
IUPAC Name4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2ccccc2Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3/c1-21(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyCCNGIVBVZMFPFZ-UHFFFAOYSA-N
XLogP3.40
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.40
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

3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-[[(2-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62968244
3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63837980
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide (CID 61417008) is 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)Cc2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is CCNGIVBVZMFPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3/c1-21(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(19)20)8-15(13)18/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide?
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide has a molecular weight of 305.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 61417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).