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

C14H26F3N3 — CID 111985509

IUPAC2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H26F3N3/c1-11-4-3-5-12(10-11)6-8-19-13(18-2)20-9-7-14(15,16)17/h11-12H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyRKRBUCHWJMYYMS-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.32
Rot. Bonds5

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

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111985509) has the molecular formula C14H26F3N3 and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111985509
Molecular FormulaC14H26F3N3
Molecular Weight293.38 g/mol
Exact Mass293.21
IUPAC Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCC1CCCC(C)C1)NCCC(F)(F)F
InChIInChI=1S/C14H26F3N3/c1-11-4-3-5-12(10-11)6-8-19-13(18-2)20-9-7-14(15,16)17/h11-12H,3-10H2,1-2H3,(H2,18,19,20)
InChIKeyRKRBUCHWJMYYMS-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.32
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'}

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Related Compounds

N-(1-cyclohexyl-2,2,2-trifluoroethyl)-4,5-dihydro-1H-imidazol-2-amine
CID 54121121
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 86778670
1,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 86778671
1,2-dimethyl-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814828
1,2-dimethyl-3-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 99814830
1-[2-Cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471106
1-[2-Cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471107
2-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471198
2-[2-(2-Bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471199
1-(Cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471694
1-(Cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471695
2-Methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111985509) is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCC1CCCC(C)C1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is RKRBUCHWJMYYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3/c1-11-4-3-5-12(10-11)6-8-19-13(18-2)20-9-7-14(15,16)17/h11-12H,3-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 293.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111985509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).