3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine

C8H18F2N4O — CID 104888973

IUPAC3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine
SMILESCOCC(C)/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4O/c1-6(5-15-3)12-8(13-11)14(2)4-7(9)10/h6-7H,4-5,11H2,1-3H3,(H,12,13)
InChIKeyWLNSSSGRUTZMPO-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.04
Rot. Bonds5

About 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine

3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine (PubChem CID 104888973) has the molecular formula C8H18F2N4O and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine
PubChem CID104888973
Molecular FormulaC8H18F2N4O
Molecular Weight224.25 g/mol
Exact Mass224.14
IUPAC Name3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine
SMILESCOCC(C)/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4O/c1-6(5-15-3)12-8(13-11)14(2)4-7(9)10/h6-7H,4-5,11H2,1-3H3,(H,12,13)
InChIKeyWLNSSSGRUTZMPO-UHFFFAOYSA-N
XLogP0.04
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(1-methoxypropan-2-yl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883039
3-Amino-2-(1-methoxypropan-2-yl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884155
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884157
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884160
3-Amino-2-(2-methoxyethyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884165
3-Amino-2-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884422
3-Amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884423
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884431
3-Amino-2-(3-ethoxypropyl)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884433
3-Amino-1-ethyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884436
3-Amino-1-ethyl-2-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884441

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine?
The IUPAC name of 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine (CID 104888973) is 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine is COCC(C)/N=C(/NN)N(C)CC(F)F.
What is the InChIKey of 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine?
The InChIKey is WLNSSSGRUTZMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2N4O/c1-6(5-15-3)12-8(13-11)14(2)4-7(9)10/h6-7H,4-5,11H2,1-3H3,(H,12,13).
What are the key properties of 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine?
3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine has a molecular weight of 224.25 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-difluoroethyl)-2-(1-methoxypropan-2-yl)-1-methylguanidine is sourced from PubChem (CID 104888973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).