2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine

C8H16F3N3 — CID 111778481

IUPAC2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-3-5-13-7(12-2)14-6-4-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyVKHVCORLCMRPFL-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.51
Rot. Bonds4

About 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778481) has the molecular formula C8H16F3N3 and a molecular weight of 211.23 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778481
Molecular FormulaC8H16F3N3
Molecular Weight211.23 g/mol
Exact Mass211.13
IUPAC Name2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-3-5-13-7(12-2)14-6-4-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14)
InChIKeyVKHVCORLCMRPFL-UHFFFAOYSA-N
XLogP1.51
TPSA36.42 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 ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778481) is 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine is CCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VKHVCORLCMRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3/c1-3-5-13-7(12-2)14-6-4-8(9,10)11/h3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 211.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).