1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C13H20F2IN3 — CID 110921193

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C13H19F2N3.HI/c1-9(2)8-18-13(16)17-4-3-10-5-11(14)7-12(15)6-10;/h5-7,9H,3-4,8H2,1-2H3,(H3,16,17,18);1H
InChIKeyBXKUWKDNXJXGOU-UHFFFAOYSA-N
MW383.22 g/mol
LogP2.69
Rot. Bonds5

About 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 110921193) has the molecular formula C13H20F2IN3 and a molecular weight of 383.22 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID110921193
Molecular FormulaC13H20F2IN3
Molecular Weight383.22 g/mol
Exact Mass383.07
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C13H19F2N3.HI/c1-9(2)8-18-13(16)17-4-3-10-5-11(14)7-12(15)6-10;/h5-7,9H,3-4,8H2,1-2H3,(H3,16,17,18);1H
InChIKeyBXKUWKDNXJXGOU-UHFFFAOYSA-N
XLogP2.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 52.69
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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Related Compounds

1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111077808
2-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)guanidine
CID 62363089
2-[2-(3,5-difluorophenyl)ethyl]-1-ethylguanidine
CID 62616143
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
1-[3-(4-chlorophenyl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111094459
1-[3-(4-fluorophenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111088227
2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039957
1-amino-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 116511628
2-amino-N-[2-(3,5-difluorophenyl)ethyl]butanediamide
CID 55093625
2-(2-methylpropyl)-1-(2,3,5-trifluorophenyl)guanidine
CID 62812620
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 110921193) is 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\N)NCCc1cc(F)cc(F)c1.I.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is BXKUWKDNXJXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3.HI/c1-9(2)8-18-13(16)17-4-3-10-5-11(14)7-12(15)6-10;/h5-7,9H,3-4,8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 383.22 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110921193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).