2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H31F3N4 — CID 111204010

IUPAC2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCC/N=C(\NC(C)CCC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4/c1-5-20-15(21-13(4)7-6-12(2)3)22-14-8-9-23(10-14)11-16(17,18)19/h12-14H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyQEDLQYDMFZVNOA-UHFFFAOYSA-N
MW336.45 g/mol
LogP3.00
Rot. Bonds7

About 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111204010) has the molecular formula C16H31F3N4 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111204010
Molecular FormulaC16H31F3N4
Molecular Weight336.45 g/mol
Exact Mass336.25
IUPAC Name2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCC/N=C(\NC(C)CCC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4/c1-5-20-15(21-13(4)7-6-12(2)3)22-14-8-9-23(10-14)11-16(17,18)19/h12-14H,5-11H2,1-4H3,(H2,20,21,22)
InChIKeyQEDLQYDMFZVNOA-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204031
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545244
2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085484
2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376420
2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111713655
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111914507
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914520

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111204010) is 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CC/N=C(\NC(C)CCC(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is QEDLQYDMFZVNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4/c1-5-20-15(21-13(4)7-6-12(2)3)22-14-8-9-23(10-14)11-16(17,18)19/h12-14H,5-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 336.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111204010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).