1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine

C12H18F2N4O — CID 120913636

IUPAC1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccnc(OC(F)F)c1
InChIInChI=1S/C12H18F2N4O/c1-12(2,3)18-11(15)17-7-8-4-5-16-9(6-8)19-10(13)14/h4-6,10H,7H2,1-3H3,(H3,15,17,18)
InChIKeyVNKYKUIIOOASBG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds4

About 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine

1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 120913636) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID120913636
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccnc(OC(F)F)c1
InChIInChI=1S/C12H18F2N4O/c1-12(2,3)18-11(15)17-7-8-4-5-16-9(6-8)19-10(13)14/h4-6,10H,7H2,1-3H3,(H3,15,17,18)
InChIKeyVNKYKUIIOOASBG-UHFFFAOYSA-N
XLogP1.89
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-2-[(2-cyclopentyloxy-4-pyridinyl)methyl]guanidine
CID 111049934
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
tert-butyl N-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
1-tert-butyl-2-[(3-chlorophenyl)methyl]guanidine
CID 62531902
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(4-ethylphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111050472
1-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111052042
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine (CID 120913636) is 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccnc(OC(F)F)c1.
What is the InChIKey of 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is VNKYKUIIOOASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-12(2,3)18-11(15)17-7-8-4-5-16-9(6-8)19-10(13)14/h4-6,10H,7H2,1-3H3,(H3,15,17,18).
What are the key properties of 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine?
1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 272.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[2-(difluoromethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 120913636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).