1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C14H25F3N4 — CID 62364738

IUPAC1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1
InChIInChI=1S/C14H25F3N4/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12/h11-12H,1-10H2,(H3,18,19,20)
InChIKeyUTADMRBVFCTWLR-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.11
Rot. Bonds4

About 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 62364738) has the molecular formula C14H25F3N4 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID62364738
Molecular FormulaC14H25F3N4
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESN/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1
InChIInChI=1S/C14H25F3N4/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12/h11-12H,1-10H2,(H3,18,19,20)
InChIKeyUTADMRBVFCTWLR-UHFFFAOYSA-N
XLogP2.11
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.11
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 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 62364738) is 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is N/C(=N\CC1CCN(CC(F)(F)F)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is UTADMRBVFCTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4/c15-14(16,17)10-21-7-6-11(9-21)8-19-13(18)20-12-4-2-1-3-5-12/h11-12H,1-10H2,(H3,18,19,20).
What are the key properties of 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 306.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 62364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).