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

C15H15ClFN3 — CID 107881705

IUPAC4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H15ClFN3/c1-20(9-10-2-7-13(16)14(17)8-10)12-5-3-11(4-6-12)15(18)19/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyHHPBGKOSMQQUTD-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.40
Rot. Bonds4

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

4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 107881705) has the molecular formula C15H15ClFN3 and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide
PubChem CID107881705
Molecular FormulaC15H15ClFN3
Molecular Weight291.76 g/mol
Exact Mass291.09
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C15H15ClFN3/c1-20(9-10-2-7-13(16)14(17)8-10)12-5-3-11(4-6-12)15(18)19/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyHHPBGKOSMQQUTD-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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Related Compounds

4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide;hydrochloride
CID 90680791
3-(N-benzyl-4-chloroanilino)propanimidamide;hydrochloride
CID 44523229
Benzenecarboximidamide, 4-chloro-N'-methyl-N-phenyl-, monohydrochloride
CID 3049232
Alpha-(3-chlorophenylimino)-N,N-dimethyl-P-toluidine
CID 292663
4-[Ethyl(methyl)amino]benzene-1-carboximidamide
CID 43263484
4-Chloro-n-[4-(dimethylamino)benzylidene]aniline
CID 292414
4-[5-(4-carbamimidoyl-N-methylanilino)pentyl-methylamino]benzenecarboximidamide
CID 46889169
Benzenamine, 4-[[(2-chlorophenyl)imino]methyl]-N,N-dimethyl-
CID 3656822
N-(4-Chlorobenzyl)-N-methylaniline
CID 14008645
3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propanimidamide;hydrochloride
CID 44523237
4-Chloro-N-(4-fluorophenyl)benzenemethanamine
CID 12937050
N-methyl-N-p-chlorobenzyl-m-fluoroaniline
CID 14008649

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide (CID 107881705) is 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is HHPBGKOSMQQUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3/c1-20(9-10-2-7-13(16)14(17)8-10)12-5-3-11(4-6-12)15(18)19/h2-8H,9H2,1H3,(H3,18,19).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide?
4-[(4-chloro-3-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-3-fluorophenyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 107881705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).