2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 111778539

IUPAC2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCC(C)CC1
InChIInChI=1S/C12H22F3N3/c1-9-3-5-10(6-4-9)18-11(16-2)17-8-7-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyLNYNNDQQKPHFMA-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.68
Rot. Bonds3

About 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778539) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778539
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCC(C)CC1
InChIInChI=1S/C12H22F3N3/c1-9-3-5-10(6-4-9)18-11(16-2)17-8-7-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyLNYNNDQQKPHFMA-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.68
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
4-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-1,3-dihydro-1,3,5-triazin-4-amine
CID 160070974
1-Cyclohexyl-2-(3-methyl-2-propan-2-ylbutyl) guanidine
CID 102913365
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
2-Cyclohexyl-1-(4,4,4-trifluorobutan-2-yl)guanidine
CID 105936307
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-Methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471700
2-Methyl-1-[(2-methylcyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471701

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 111778539) is 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LNYNNDQQKPHFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-9-3-5-10(6-4-9)18-11(16-2)17-8-7-12(13,14)15/h9-10H,3-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).