2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

C15H20F3N3O — CID 111772028

IUPAC2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESC/N=C(\NC(C)C)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H20F3N3O/c1-9(2)20-14(19-3)21-12-8-11(12)10-6-4-5-7-13(10)22-15(16,17)18/h4-7,9,11-12H,8H2,1-3H3,(H2,19,20,21)
InChIKeyKDMZTZQVLAYDHO-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (PubChem CID 111772028) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
PubChem CID111772028
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESC/N=C(\NC(C)C)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H20F3N3O/c1-9(2)20-14(19-3)21-12-8-11(12)10-6-4-5-7-13(10)22-15(16,17)18/h4-7,9,11-12H,8H2,1-3H3,(H2,19,20,21)
InChIKeyKDMZTZQVLAYDHO-UHFFFAOYSA-N
XLogP3.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150354
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
1-(1-methoxypropan-2-yl)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819280
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331003
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111771448

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (CID 111772028) is 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is C/N=C(\NC(C)C)NC1CC1c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The InChIKey is KDMZTZQVLAYDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-9(2)20-14(19-3)21-12-8-11(12)10-6-4-5-7-13(10)22-15(16,17)18/h4-7,9,11-12H,8H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine has a molecular weight of 315.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is sourced from PubChem (CID 111772028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).