1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H20F2IN3 — CID 111877896

IUPAC1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C18H19F2N3.HI/c1-21-18(22-11-12-5-4-6-13(19)9-12)23-17-10-15(17)14-7-2-3-8-16(14)20;/h2-9,15,17H,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyAAMRVMVLSJDOTQ-UHFFFAOYSA-N
MW443.28 g/mol
LogP3.80
Rot. Bonds4

About 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111877896) has the molecular formula C18H20F2IN3 and a molecular weight of 443.28 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111877896
Molecular FormulaC18H20F2IN3
Molecular Weight443.28 g/mol
Exact Mass443.07
IUPAC Name1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C18H19F2N3.HI/c1-21-18(22-11-12-5-4-6-13(19)9-12)23-17-10-15(17)14-7-2-3-8-16(14)20;/h2-9,15,17H,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyAAMRVMVLSJDOTQ-UHFFFAOYSA-N
XLogP3.80
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111877896) is 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(F)c1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AAMRVMVLSJDOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3.HI/c1-21-18(22-11-12-5-4-6-13(19)9-12)23-17-10-15(17)14-7-2-3-8-16(14)20;/h2-9,15,17H,10-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 443.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111877896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).