4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide

C15H15ClFN3 — CID 114849626

IUPAC4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H15ClFN3/c1-20(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)19/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyKTXCKVUQJGMSLX-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.40
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide

4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114849626) has the molecular formula C15H15ClFN3 and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
PubChem CID114849626
Molecular FormulaC15H15ClFN3
Molecular Weight291.76 g/mol
Exact Mass291.09
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H15ClFN3/c1-20(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)19/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyKTXCKVUQJGMSLX-UHFFFAOYSA-N
XLogP3.40
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide (CID 114849626) is 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is KTXCKVUQJGMSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3/c1-20(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)19/h2-8H,9H2,1H3,(H3,18,19).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 291.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114849626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).