2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine

C9H10ClF2N3O — CID 111498166

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C9H10ClF2N3O/c10-6-1-2-7(16-8(11)12)5(3-6)4-15-9(13)14/h1-3,8H,4H2,(H4,13,14,15)
InChIKeyLJCQNODCCOEZJD-UHFFFAOYSA-N
MW249.65 g/mol
LogP1.71
Rot. Bonds4

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

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111498166) has the molecular formula C9H10ClF2N3O and a molecular weight of 249.65 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine
PubChem CID111498166
Molecular FormulaC9H10ClF2N3O
Molecular Weight249.65 g/mol
Exact Mass249.05
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine
SMILESNC(N)=NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C9H10ClF2N3O/c10-6-1-2-7(16-8(11)12)5(3-6)4-15-9(13)14/h1-3,8H,4H2,(H4,13,14,15)
InChIKeyLJCQNODCCOEZJD-UHFFFAOYSA-N
XLogP1.71
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 51.71
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

3,4-Dichloro-N-(2-trifluoromethoxy-benzyl)-benzamidine
CID 9799094
1-(2-Methoxybenzyl)guanidine
CID 2835946
(5-Chloro-2-methoxyphenyl)methanamine hydrochloride
CID 24721652
[2-Chloro-6-(difluoromethoxy)phenyl]methanamine
CID 80134405
1-(5-chloro-2-methoxyphenyl)-N-methylmethanamine
CID 4723324
[(5-Chloro-2-methoxyphenyl)methyl](methyl)amine hydrochloride
CID 17331820
(3,5-Dichloro-2-(difluoromethoxy)phenyl)methanamine
CID 43515608
1-[5-Chloro-2-(propan-2-yloxy)phenyl]methanamine
CID 17835235
N-(5-chloro-2-methoxybenzyl)propan-1-amine
CID 4723325
N-(5-chloro-2-methoxybenzyl)prop-2-en-1-amine
CID 4723332
N'-[(3-chlorophenyl)methyl]-4-(trifluoromethoxy)benzenecarboximidamide
CID 9840409
(5-Chloro-2-methoxyphenyl)methanamine
CID 15548035

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine (CID 111498166) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine is NC(N)=NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is LJCQNODCCOEZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3O/c10-6-1-2-7(16-8(11)12)5(3-6)4-15-9(13)14/h1-3,8H,4H2,(H4,13,14,15).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 249.65 g/mol, XLogP of 1.71, 4 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]guanidine is sourced from PubChem (CID 111498166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).