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

C13H23F3IN3 — CID 119140570

IUPAC2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C13H22F3N3.HI/c1-3-8-18-12(17-2)19-9-10-4-6-11(7-5-10)13(14,15)16;/h3,10-11H,1,4-9H2,2H3,(H2,17,18,19);1H
InChIKeyNHOSPHOMZJFCEB-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.32
Rot. Bonds4

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

2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 119140570) has the molecular formula C13H23F3IN3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID119140570
Molecular FormulaC13H23F3IN3
Molecular Weight405.25 g/mol
Exact Mass405.09
IUPAC Name2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C13H22F3N3.HI/c1-3-8-18-12(17-2)19-9-10-4-6-11(7-5-10)13(14,15)16;/h3,10-11H,1,4-9H2,2H3,(H2,17,18,19);1H
InChIKeyNHOSPHOMZJFCEB-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.32
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 119116270
2-methyl-1-(oxan-2-ylmethyl)-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140558
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140560
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982011
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458
1-tert-butyl-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 130618823
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-prop-2-enylguanidine
CID 110980059
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 119140570) is 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is NHOSPHOMZJFCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3.HI/c1-3-8-18-12(17-2)19-9-10-4-6-11(7-5-10)13(14,15)16;/h3,10-11H,1,4-9H2,2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 405.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).