1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H31F3N4 — CID 111915761

IUPAC1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4/c1-15(2,3)8-5-6-9-21-14(20-4)22-13-7-10-23(11-13)12-16(17,18)19/h13H,5-12H2,1-4H3,(H2,20,21,22)
InChIKeyJJRPHABLHLAFJX-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.00
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915761) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915761
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4/c1-15(2,3)8-5-6-9-21-14(20-4)22-13-7-10-23(11-13)12-16(17,18)19/h13H,5-12H2,1-4H3,(H2,20,21,22)
InChIKeyJJRPHABLHLAFJX-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915761) is 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCCC(C)(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is JJRPHABLHLAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-15(2,3)8-5-6-9-21-14(20-4)22-13-7-10-23(11-13)12-16(17,18)19/h13H,5-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 336.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).