3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine

C8H18F2N4 — CID 104888974

IUPAC3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
SMILESCCCC/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4/c1-3-4-5-12-8(13-11)14(2)6-7(9)10/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyIZGCPGMQBJASKF-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine

3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine (PubChem CID 104888974) has the molecular formula C8H18F2N4 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
PubChem CID104888974
Molecular FormulaC8H18F2N4
Molecular Weight208.26 g/mol
Exact Mass208.15
IUPAC Name3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine
SMILESCCCC/N=C(/NN)N(C)CC(F)F
InChIInChI=1S/C8H18F2N4/c1-3-4-5-12-8(13-11)14(2)6-7(9)10/h7H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyIZGCPGMQBJASKF-UHFFFAOYSA-N
XLogP0.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N,N,N'-trimethyl-N'-[3-(trifluoromethyl)-2,3-dihydro-1H-1,2,4-triazol-5-yl]ethane-1,2-diamine
CID 144561813
3-Amino-1,2-dimethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882030
3-Amino-2-methyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882055
3-Amino-1-ethyl-2-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882056
3-Amino-2-methyl-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104882060
3-Amino-1,2-dimethyl-1-(3,3,3-trifluoropropyl)guanidine
CID 104882312
3-Amino-1-(2,2-difluoroethyl)-1,2-dimethylguanidine
CID 104882497
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156
3-Amino-2-ethyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884158
3-Amino-1-methyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884159
3-Amino-2-cyclopentyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884161
3-Amino-1-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884162

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The IUPAC name of 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine (CID 104888974) is 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The canonical SMILES for 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine is CCCC/N=C(/NN)N(C)CC(F)F.
What is the InChIKey of 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
The InChIKey is IZGCPGMQBJASKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18F2N4/c1-3-4-5-12-8(13-11)14(2)6-7(9)10/h7H,3-6,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine?
3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine has a molecular weight of 208.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-(2,2-difluoroethyl)-1-methylguanidine is sourced from PubChem (CID 104888974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).