2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine

C13H17F3N4 — CID 134817550

IUPAC2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)
InChIKeySVJLJEMEWHBCNB-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.08
Rot. Bonds2

About 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine

2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 134817550) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
PubChem CID134817550
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
SMILESNC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)
InChIKeySVJLJEMEWHBCNB-UHFFFAOYSA-N
XLogP2.08
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.08
H-Bond Donors ≤ 53
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

Benzenamine, 3-(4-piperidinyl)-, hydrochloride (1:?)
CID 23103412
N-(2-(Piperidin-2-yl)ethyl)-3,5-bis(trifluoromethyl)aniline
CID 2776455
2-(Piperidin-4-yl)-5-(trifluoromethyl)aniline
CID 56828115
2-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine;bis(2,2,2-trifluoroacetic acid)
CID 171350769
3-(1-Methylpiperidin-4-yl)-5-(trifluoromethyl)aniline
CID 21959379
3-(2-Methylpiperidin-2-yl)-5-(trifluoromethyl)aniline
CID 21959417
3-(1-Piperidin-4-ylethyl)-5-(trifluoromethyl)aniline
CID 21959467
3-(3-(Piperidin-1-yl)propyl)-5-(trifluoromethyl)benzenamine
CID 21959527
3-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)benzenamine
CID 21959643
4-(3-Aminophenyl)piperidine
CID 22047909
3-(1-Methyl-1,2,3,4-tetrahydro-pyridin-4-yl)-5-trifluoromethyl-phenylamine
CID 22249446
3-((4-Methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)aniline
CID 23155052

Frequently Asked Questions

What is the IUPAC name of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine (CID 134817550) is 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine is NC(N)=Nc1cc(C2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is SVJLJEMEWHBCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20).
What are the key properties of 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine?
2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 286.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 134817550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).