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

C13H22F3N3 — CID 111778453

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11/h5H,2-4,6-10H2,1H3,(H2,17,18,19)
InChIKeyFCSQFAMJNBSJIS-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.99
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778453) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778453
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11/h5H,2-4,6-10H2,1H3,(H2,17,18,19)
InChIKeyFCSQFAMJNBSJIS-UHFFFAOYSA-N
XLogP2.99
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.99
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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778453) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCC1=CCCCC1)NCCC(F)(F)F.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FCSQFAMJNBSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-17-12(19-10-8-13(14,15)16)18-9-7-11-5-3-2-4-6-11/h5H,2-4,6-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 277.33 g/mol, XLogP of 2.99, 5 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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).