1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine

C8H17F3N4 — CID 104888055

IUPAC1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)N/C(=N\CCCC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4/c1-6(2)14-7(15-12)13-5-3-4-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15)
InChIKeyJKVQHCYODZSRNQ-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.15
Rot. Bonds4

About 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine

1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine (PubChem CID 104888055) has the molecular formula C8H17F3N4 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
PubChem CID104888055
Molecular FormulaC8H17F3N4
Molecular Weight226.25 g/mol
Exact Mass226.14
IUPAC Name1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)N/C(=N\CCCC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4/c1-6(2)14-7(15-12)13-5-3-4-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15)
InChIKeyJKVQHCYODZSRNQ-UHFFFAOYSA-N
XLogP1.15
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
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

1-(Dimethylamino)-2,3-di(propan-2-yl)guanidine
CID 102263494
1-Amino-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 104882192
1-Amino-3-(2,2-difluoroethyl)-2-methylguanidine
CID 104882385
1-Amino-2-methyl-3-(4,4,4-trifluorobutyl)guanidine
CID 104882410
1-Amino-2-methyl-3-(5,5,5-trifluoropentyl)guanidine
CID 104882412
1-Amino-3-butyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883040
1-Amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883042
1-Amino-3-cyclohexyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883043
1-Amino-3-cyclopentyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883045
1-Amino-3-propan-2-yl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883046
1-Amino-3-cyclopropyl-2-(2,2,2-trifluoroethyl)guanidine
CID 104883048
3-Amino-2-butyl-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884156

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine (CID 104888055) is 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine is CC(C)N/C(=N\CCCC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is JKVQHCYODZSRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N4/c1-6(2)14-7(15-12)13-5-3-4-8(9,10)11/h6H,3-5,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 226.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 104888055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).