1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C15H29F3N4 — CID 111822511

IUPAC1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(2)3-7-20-14(19)21-8-4-13-5-9-22(10-6-13)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H3,19,20,21)
InChIKeyUQONEFJPGQRXOJ-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.60
Rot. Bonds7

About 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822511) has the molecular formula C15H29F3N4 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822511
Molecular FormulaC15H29F3N4
Molecular Weight322.42 g/mol
Exact Mass322.23
IUPAC Name1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H29F3N4/c1-12(2)3-7-20-14(19)21-8-4-13-5-9-22(10-6-13)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H3,19,20,21)
InChIKeyUQONEFJPGQRXOJ-UHFFFAOYSA-N
XLogP2.60
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.60
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

N'-methyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539038
N'-ethyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168495
N'-methyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 64168701
N'-propyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536343
N'-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536533
N'-tert-butyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65536728
N'-(2-methylpropyl)-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538272
N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538460
N'-propan-2-yl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538461
N'-tert-butyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 65538462
N'-ethyl-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539039
N'-(2-methylpropyl)-4-(trifluoromethyl)piperidine-1-carboximidamide
CID 65539230

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822511) is 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CC(C)CCN/C(N)=N/CCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is UQONEFJPGQRXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4/c1-12(2)3-7-20-14(19)21-8-4-13-5-9-22(10-6-13)11-15(16,17)18/h12-13H,3-11H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 322.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).