2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C12H24F3IN4 — CID 111085484

IUPAC2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-9(2)3-5-17-11(16)18-10-4-6-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyCRCBZSQVPYNQLX-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.19
Rot. Bonds5

About 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111085484) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111085484
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H23F3N4.HI/c1-9(2)3-5-17-11(16)18-10-4-6-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyCRCBZSQVPYNQLX-UHFFFAOYSA-N
XLogP2.19
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085498
2-(cyclobutylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085544
1-cyclopropyl-2-(3-methylbutyl)guanidine
CID 62362173
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912489
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-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111318150
N,N-dimethyl-2-[[(2-methylpropylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111777826
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-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111085484) is 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CC(C)CC/N=C(\N)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is CRCBZSQVPYNQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-9(2)3-5-17-11(16)18-10-4-6-19(7-10)8-12(13,14)15;/h9-10H,3-8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111085484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).