1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C15H17ClFN3O — CID 111354872

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O/c1-18-15(19-7-6-12-3-2-8-21-12)20-10-11-4-5-14(17)13(16)9-11/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20)
InChIKeyQFJDZGWIHZQPML-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.98
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111354872) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111354872
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O/c1-18-15(19-7-6-12-3-2-8-21-12)20-10-11-4-5-14(17)13(16)9-11/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20)
InChIKeyQFJDZGWIHZQPML-UHFFFAOYSA-N
XLogP2.98
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.98
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 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111354872) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccco1)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is QFJDZGWIHZQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-18-15(19-7-6-12-3-2-8-21-12)20-10-11-4-5-14(17)13(16)9-11/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 309.77 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111354872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).