1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

C14H24F3N3 — CID 111778451

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C14H24F3N3/c1-2-18-13(20-11-9-14(15,16)17)19-10-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H2,18,19,20)
InChIKeyRMXHQPWQQVBPFO-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.38
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778451) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778451
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C14H24F3N3/c1-2-18-13(20-11-9-14(15,16)17)19-10-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H2,18,19,20)
InChIKeyRMXHQPWQQVBPFO-UHFFFAOYSA-N
XLogP3.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471598
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471599
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474726
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474727
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111208302
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208379
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208380
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111208771
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111208822
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208823

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine (CID 111778451) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RMXHQPWQQVBPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-2-18-13(20-11-9-14(15,16)17)19-10-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 291.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).