2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine

C12H16ClF2N3O — CID 111758075

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H16ClF2N3O/c1-2-5-17-12(16)18-7-8-6-9(13)3-4-10(8)19-11(14)15/h3-4,6,11H,2,5,7H2,1H3,(H3,16,17,18)
InChIKeyGQNBZRGWUPAKGL-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.76
Rot. Bonds6

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine (PubChem CID 111758075) has the molecular formula C12H16ClF2N3O and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
PubChem CID111758075
Molecular FormulaC12H16ClF2N3O
Molecular Weight291.73 g/mol
Exact Mass291.09
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H16ClF2N3O/c1-2-5-17-12(16)18-7-8-6-9(13)3-4-10(8)19-11(14)15/h3-4,6,11H,2,5,7H2,1H3,(H3,16,17,18)
InChIKeyGQNBZRGWUPAKGL-UHFFFAOYSA-N
XLogP2.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.76
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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111758113
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111983980
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111758072
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111708615
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine (CID 111758075) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine?
The InChIKey is GQNBZRGWUPAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N3O/c1-2-5-17-12(16)18-7-8-6-9(13)3-4-10(8)19-11(14)15/h3-4,6,11H,2,5,7H2,1H3,(H3,16,17,18).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine has a molecular weight of 291.73 g/mol, XLogP of 2.76, 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-propylguanidine is sourced from PubChem (CID 111758075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).