1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine

C12H15F2N3O2 — CID 55068216

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2N3O2/c1-7(2)6-16-11(15)17-8-3-4-9-10(5-8)19-12(13,14)18-9/h3-5,7H,6H2,1-2H3,(H3,15,16,17)
InChIKeyHUAVJVWXCVQCCS-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.39
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine (PubChem CID 55068216) has the molecular formula C12H15F2N3O2 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
PubChem CID55068216
Molecular FormulaC12H15F2N3O2
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H15F2N3O2/c1-7(2)6-16-11(15)17-8-3-4-9-10(5-8)19-12(13,14)18-9/h3-5,7H,6H2,1-2H3,(H3,15,16,17)
InChIKeyHUAVJVWXCVQCCS-UHFFFAOYSA-N
XLogP2.39
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.39
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-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
CID 82859981

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine (CID 55068216) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is HUAVJVWXCVQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O2/c1-7(2)6-16-11(15)17-8-3-4-9-10(5-8)19-12(13,14)18-9/h3-5,7H,6H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 271.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 55068216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).