2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C16H19F3N4O — CID 120727879

IUPAC2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#CC1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)24-14-7-5-13(6-8-14)23-15(21)22-10-12-3-1-11(9-20)2-4-12/h5-8,11-12H,1-4,10H2,(H3,21,22,23)
InChIKeyGTFJONINQJMIPD-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.64
Rot. Bonds4

About 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120727879) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120727879
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN#CC1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)24-14-7-5-13(6-8-14)23-15(21)22-10-12-3-1-11(9-20)2-4-12/h5-8,11-12H,1-4,10H2,(H3,21,22,23)
InChIKeyGTFJONINQJMIPD-UHFFFAOYSA-N
XLogP3.64
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-cyanocyclohexyl)methyl]-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 120727890
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120606178
2-[(4-methylmorpholin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111091294
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120727879) is 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N#CC1CCC(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is GTFJONINQJMIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c17-16(18,19)24-14-7-5-13(6-8-14)23-15(21)22-10-12-3-1-11(9-20)2-4-12/h5-8,11-12H,1-4,10H2,(H3,21,22,23).
What are the key properties of 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 340.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanocyclohexyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120727879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).