4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide

C15H21F3N4 — CID 165134897

IUPAC4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide
SMILESN/C(=N\NCC(F)(F)F)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)11-20-21-14(19)13-6-4-12(5-7-13)10-22-8-2-1-3-9-22/h4-7,20H,1-3,8-11H2,(H2,19,21)
InChIKeyGEHCEJPPWUMZRQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.44
Rot. Bonds5

About 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide

4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide (PubChem CID 165134897) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide
PubChem CID165134897
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide
SMILESN/C(=N\NCC(F)(F)F)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C15H21F3N4/c16-15(17,18)11-20-21-14(19)13-6-4-12(5-7-13)10-22-8-2-1-3-9-22/h4-7,20H,1-3,8-11H2,(H2,19,21)
InChIKeyGEHCEJPPWUMZRQ-UHFFFAOYSA-N
XLogP2.44
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24701931
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
(E)-2-methyl-1-[4-(piperidin-1-ylmethyl)phenyl]but-1-en-1-amine
CID 165134866
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110893080
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 82610599
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
N'-methylmethanimidamide;(E)-2-methyl-1-[4-(piperidin-1-ylmethyl)phenyl]but-1-en-1-amine
CID 165134865
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
[4-(piperidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275153

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide?
The IUPAC name of 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide (CID 165134897) is 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide.
What is the SMILES notation for 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide?
The canonical SMILES for 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide is N/C(=N\NCC(F)(F)F)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide?
The InChIKey is GEHCEJPPWUMZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4/c16-15(17,18)11-20-21-14(19)13-6-4-12(5-7-13)10-22-8-2-1-3-9-22/h4-7,20H,1-3,8-11H2,(H2,19,21).
What are the key properties of 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide?
4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide has a molecular weight of 314.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-1-ylmethyl)-N'-(2,2,2-trifluoroethylamino)benzenecarboximidamide is sourced from PubChem (CID 165134897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).