1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide

C14H20F2IN3 — CID 111815381

IUPAC1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/C1CC1c1c(F)cccc1F.I
InChIInChI=1S/C14H19F2N3.HI/c1-14(2,3)19-13(17)18-11-7-8(11)12-9(15)5-4-6-10(12)16;/h4-6,8,11H,7H2,1-3H3,(H3,17,18,19);1H
InChIKeyTWHSYBCDRIQQQM-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.14
Rot. Bonds2

About 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111815381) has the molecular formula C14H20F2IN3 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111815381
Molecular FormulaC14H20F2IN3
Molecular Weight395.24 g/mol
Exact Mass395.07
IUPAC Name1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/C1CC1c1c(F)cccc1F.I
InChIInChI=1S/C14H19F2N3.HI/c1-14(2,3)19-13(17)18-11-7-8(11)12-9(15)5-4-6-10(12)16;/h4-6,8,11H,7H2,1-3H3,(H3,17,18,19);1H
InChIKeyTWHSYBCDRIQQQM-UHFFFAOYSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.14
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-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
CID 120606076
2-[2-(2,6-difluorophenyl)cyclopropyl]-1,1-dimethylguanidine;hydroiodide
CID 119147957
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111815333
2-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818759
2-[2-(2,6-difluorophenyl)cyclopropyl]-1,1,3,3-tetramethylguanidine
CID 111815364
tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815337
ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111815321
N'-[2-(2,6-difluorophenyl)cyclopropyl]piperidine-1-carboximidamide
CID 111815372
1-(2,5-diethoxyphenyl)-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 111815388
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119147959

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide (CID 111815381) is 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/C1CC1c1c(F)cccc1F.I.
What is the InChIKey of 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is TWHSYBCDRIQQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3.HI/c1-14(2,3)19-13(17)18-11-7-8(11)12-9(15)5-4-6-10(12)16;/h4-6,8,11H,7H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 395.24 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111815381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).