1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C14H19F3IN3O — CID 110029707

IUPAC1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccc(OCC(F)(F)F)cc1)C1CC1.I
InChIInChI=1S/C14H18F3N3O.HI/c1-20(11-4-5-11)13(18)19-8-10-2-6-12(7-3-10)21-9-14(15,16)17;/h2-3,6-7,11H,4-5,8-9H2,1H3,(H2,18,19);1H
InChIKeyTWYRPLRGIXGSAY-UHFFFAOYSA-N
MW429.22 g/mol
LogP3.15
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110029707) has the molecular formula C14H19F3IN3O and a molecular weight of 429.22 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110029707
Molecular FormulaC14H19F3IN3O
Molecular Weight429.22 g/mol
Exact Mass429.05
IUPAC Name1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccc(OCC(F)(F)F)cc1)C1CC1.I
InChIInChI=1S/C14H18F3N3O.HI/c1-20(11-4-5-11)13(18)19-8-10-2-6-12(7-3-10)21-9-14(15,16)17;/h2-3,6-7,11H,4-5,8-9H2,1H3,(H2,18,19);1H
InChIKeyTWYRPLRGIXGSAY-UHFFFAOYSA-N
XLogP3.15
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
1-cyclopropyl-2-[(6-methoxynaphthalen-2-yl)methyl]-1-methylguanidine;hydroiodide
CID 110029683
1-cyclopropyl-1-methyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110029931
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110031861
ethyl 4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]benzoate
CID 110030507
1-cyclopropyl-2-[(3-ethoxyphenyl)methyl]-1-methylguanidine
CID 110029884
4-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 110029864
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-cyclopropyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 110031755

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110029707) is 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CN(/C(N)=N/Cc1ccc(OCC(F)(F)F)cc1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is TWYRPLRGIXGSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O.HI/c1-20(11-4-5-11)13(18)19-8-10-2-6-12(7-3-10)21-9-14(15,16)17;/h2-3,6-7,11H,4-5,8-9H2,1H3,(H2,18,19);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 429.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110029707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).