1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C14H19FIN3 — CID 120606113

IUPAC1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)N[C@@H]1C[C@H]1c1ccc(F)cc1.I
InChIInChI=1S/C14H18FN3.HI/c1-9(2)8-17-14(16)18-13-7-12(13)10-3-5-11(15)6-4-10;/h3-6,12-13H,1,7-8H2,2H3,(H3,16,17,18);1H/t12-,13+;/m0./s1
InChIKeyWHLQFFPNEYZEFT-JHEYCYPBSA-N
MW375.23 g/mol
LogP2.78
Rot. Bonds4

About 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 120606113) has the molecular formula C14H19FIN3 and a molecular weight of 375.23 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID120606113
Molecular FormulaC14H19FIN3
Molecular Weight375.23 g/mol
Exact Mass375.06
IUPAC Name1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)N[C@@H]1C[C@H]1c1ccc(F)cc1.I
InChIInChI=1S/C14H18FN3.HI/c1-9(2)8-17-14(16)18-13-7-12(13)10-3-5-11(15)6-4-10;/h3-6,12-13H,1,7-8H2,2H3,(H3,16,17,18);1H/t12-,13+;/m0./s1
InChIKeyWHLQFFPNEYZEFT-JHEYCYPBSA-N
XLogP2.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 120606113) is 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)N[C@@H]1C[C@H]1c1ccc(F)cc1.I.
What is the InChIKey of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is WHLQFFPNEYZEFT-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H18FN3.HI/c1-9(2)8-17-14(16)18-13-7-12(13)10-3-5-11(15)6-4-10;/h3-6,12-13H,1,7-8H2,2H3,(H3,16,17,18);1H/t12-,13+;/m0./s1.
What are the key properties of 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 375.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 120606113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).