2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C14H19F3N4 — CID 59851603

IUPAC2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESNC(N)=NCC(c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H19F3N4/c15-14(16,17)11-5-3-10(4-6-11)12(9-20-13(18)19)21-7-1-2-8-21/h3-6,12H,1-2,7-9H2,(H4,18,19,20)
InChIKeyHBFCTPPWLLOJAM-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 59851603) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID59851603
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESNC(N)=NCC(c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C14H19F3N4/c15-14(16,17)11-5-3-10(4-6-11)12(9-20-13(18)19)21-7-1-2-8-21/h3-6,12H,1-2,7-9H2,(H4,18,19,20)
InChIKeyHBFCTPPWLLOJAM-UHFFFAOYSA-N
XLogP2.12
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 59851603) is 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is NC(N)=NCC(c1ccc(C(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is HBFCTPPWLLOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c15-14(16,17)11-5-3-10(4-6-11)12(9-20-13(18)19)21-7-1-2-8-21/h3-6,12H,1-2,7-9H2,(H4,18,19,20).
What are the key properties of 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 300.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 59851603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).