1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

C14H23F3IN3 — CID 119140580

IUPAC1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CC1CCC(C(F)(F)F)CC1)NCC.I
InChIInChI=1S/C14H22F3N3.HI/c1-3-9-19-13(18-4-2)20-10-11-5-7-12(8-6-11)14(15,16)17;/h1,11-12H,4-10H2,2H3,(H2,18,19,20);1H
InChIKeyBGWNTFACJPAGTR-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.16
Rot. Bonds4

About 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide

1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 119140580) has the molecular formula C14H23F3IN3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID119140580
Molecular FormulaC14H23F3IN3
Molecular Weight417.26 g/mol
Exact Mass417.09
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CC1CCC(C(F)(F)F)CC1)NCC.I
InChIInChI=1S/C14H22F3N3.HI/c1-3-9-19-13(18-4-2)20-10-11-5-7-12(8-6-11)14(15,16)17;/h1,11-12H,4-10H2,2H3,(H2,18,19,20);1H
InChIKeyBGWNTFACJPAGTR-UHFFFAOYSA-N
XLogP3.16
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 119140580) is 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is C#CCN/C(=N/CC1CCC(C(F)(F)F)CC1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is BGWNTFACJPAGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3.HI/c1-3-9-19-13(18-4-2)20-10-11-5-7-12(8-6-11)14(15,16)17;/h1,11-12H,4-10H2,2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 417.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).