1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

C13H17F3IN3O — CID 111464814

IUPAC1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C13H16F3N3O.HI/c1-17-12(18-2)19-10-7-9(10)8-5-3-4-6-11(8)20-13(14,15)16;/h3-6,9-10H,7H2,1-2H3,(H2,17,18,19);1H
InChIKeyMRSKMFYFTRTIDX-UHFFFAOYSA-N
MW415.20 g/mol
LogP2.85
Rot. Bonds3

About 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide

1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (PubChem CID 111464814) has the molecular formula C13H17F3IN3O and a molecular weight of 415.20 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
PubChem CID111464814
Molecular FormulaC13H17F3IN3O
Molecular Weight415.20 g/mol
Exact Mass415.04
IUPAC Name1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NC1CC1c1ccccc1OC(F)(F)F.I
InChIInChI=1S/C13H16F3N3O.HI/c1-17-12(18-2)19-10-7-9(10)8-5-3-4-6-11(8)20-13(14,15)16;/h3-6,9-10H,7H2,1-2H3,(H2,17,18,19);1H
InChIKeyMRSKMFYFTRTIDX-UHFFFAOYSA-N
XLogP2.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111775585
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
2-(cyclobutylmethyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111819324
N,2-dimethyl-3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64908104
2-(3-morpholin-4-ylpropyl)-1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111819277
1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150354

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide (CID 111464814) is 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is C/N=C(\NC)NC1CC1c1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
The InChIKey is MRSKMFYFTRTIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O.HI/c1-17-12(18-2)19-10-7-9(10)8-5-3-4-6-11(8)20-13(14,15)16;/h3-6,9-10H,7H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide?
1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide has a molecular weight of 415.20 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111464814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).