1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine

C15H21ClFN3 — CID 110959339

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C15H21ClFN3/c1-18-15(20-12-5-3-2-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20)
InChIKeyAWECLILNZMUKRW-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.48
Rot. Bonds3

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine

1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine (PubChem CID 110959339) has the molecular formula C15H21ClFN3 and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
PubChem CID110959339
Molecular FormulaC15H21ClFN3
Molecular Weight297.81 g/mol
Exact Mass297.14
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C15H21ClFN3/c1-18-15(20-12-5-3-2-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20)
InChIKeyAWECLILNZMUKRW-UHFFFAOYSA-N
XLogP3.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-cyclopentyl-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111790933
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
1-cyclohexyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine;hydroiodide
CID 110957567
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-cyclopentyl-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine;hydroiodide
CID 110990666
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472
1-cyclohexyl-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957039
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110957102
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179792
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine (CID 110959339) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine is C/N=C(\NCc1ccc(F)c(Cl)c1)NC1CCCCC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
The InChIKey is AWECLILNZMUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3/c1-18-15(20-12-5-3-2-4-6-12)19-10-11-7-8-14(17)13(16)9-11/h7-9,12H,2-6,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine?
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine has a molecular weight of 297.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine is sourced from PubChem (CID 110959339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).