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

C8H16F3N3 — CID 79822616

IUPAC1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)N/C(N)=N/CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-6(2)14-7(12)13-5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyBRUWTNIZJDSHDV-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.64
Rot. Bonds4

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

1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine (PubChem CID 79822616) has the molecular formula C8H16F3N3 and a molecular weight of 211.23 g/mol. Its IUPAC name is 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
PubChem CID79822616
Molecular FormulaC8H16F3N3
Molecular Weight211.23 g/mol
Exact Mass211.13
IUPAC Name1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
SMILESCC(C)N/C(N)=N/CCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-6(2)14-7(12)13-5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14)
InChIKeyBRUWTNIZJDSHDV-UHFFFAOYSA-N
XLogP1.64
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-1-propan-2-ylguanidine
CID 111034727
2-(5-hydroxy-4-methylpentyl)-1-propan-2-ylguanidine
CID 106162010
2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
CID 62362658
2-[3-(2-methoxyethoxy)propyl]-1-propan-2-ylguanidine
CID 103646281
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
CID 111059974
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
2-(5-hydroxy-2,2-dimethylpentyl)-1-propan-2-ylguanidine
CID 106148874
2-[2-[di(propan-2-yl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912003
2-pent-3-ynyl-1-propan-2-ylguanidine
CID 116644361
2-(2-hydroxy-4,4-dimethylpentyl)-1-propan-2-ylguanidine
CID 107153084
2-(4-hydroxy-2,2-dimethylbutyl)-1-propan-2-ylguanidine
CID 106148866
2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The IUPAC name of 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine (CID 79822616) is 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine.
What is the SMILES notation for 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The canonical SMILES for 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine is CC(C)N/C(N)=N/CCCC(F)(F)F.
What is the InChIKey of 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
The InChIKey is BRUWTNIZJDSHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3/c1-6(2)14-7(12)13-5-3-4-8(9,10)11/h6H,3-5H2,1-2H3,(H3,12,13,14).
What are the key properties of 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine?
1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine has a molecular weight of 211.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine is sourced from PubChem (CID 79822616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).