2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine

C13H18ClF2N3O — CID 111498158

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cc(Cl)ccc1OC(F)F)NCC
InChIInChI=1S/C13H18ClF2N3O/c1-3-17-13(18-4-2)19-8-9-7-10(14)5-6-11(9)20-12(15)16/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19)
InChIKeyMATWUKMHVBSPMJ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.02
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine (PubChem CID 111498158) has the molecular formula C13H18ClF2N3O and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
PubChem CID111498158
Molecular FormulaC13H18ClF2N3O
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cc(Cl)ccc1OC(F)F)NCC
InChIInChI=1S/C13H18ClF2N3O/c1-3-17-13(18-4-2)19-8-9-7-10(14)5-6-11(9)20-12(15)16/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19)
InChIKeyMATWUKMHVBSPMJ-UHFFFAOYSA-N
XLogP3.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.02
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 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine (CID 111498158) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine is CCNC(=NCc1cc(Cl)ccc1OC(F)F)NCC.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
The InChIKey is MATWUKMHVBSPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N3O/c1-3-17-13(18-4-2)19-8-9-7-10(14)5-6-11(9)20-12(15)16/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine has a molecular weight of 305.76 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3-diethylguanidine is sourced from PubChem (CID 111498158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).