1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide

C13H16ClFIN3 — CID 119148154

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\N)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C13H15ClFN3.HI/c1-2-6-17-13(16)18-11-7-8(11)12-9(14)4-3-5-10(12)15;/h2-5,8,11H,1,6-7H2,(H3,16,17,18);1H
InChIKeyQPHMGTIUPIZTPY-UHFFFAOYSA-N
MW395.65 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide (PubChem CID 119148154) has the molecular formula C13H16ClFIN3 and a molecular weight of 395.65 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide
PubChem CID119148154
Molecular FormulaC13H16ClFIN3
Molecular Weight395.65 g/mol
Exact Mass395.01
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide
SMILESC=CC/N=C(\N)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C13H15ClFN3.HI/c1-2-6-17-13(16)18-11-7-8(11)12-9(14)4-3-5-10(12)15;/h2-5,8,11H,1,6-7H2,(H3,16,17,18);1H
InChIKeyQPHMGTIUPIZTPY-UHFFFAOYSA-N
XLogP3.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 53.04
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-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111818745
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111818754
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119147959
1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine
CID 122082415
(2R)-2-amino-N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]propanamide;hydrochloride
CID 119333045
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618967
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
4-[3-[[2-(2-chloro-6-fluorophenyl)cyclopropyl]amino]-3-oxopropyl]benzoic acid
CID 120550549
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
N-[(1R,2S)-2-(2-chloro-6-fluorophenyl)cyclopropyl]-4-(2-oxo-1-pyridinyl)butanamide
CID 139011544
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide (CID 119148154) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide is C=CC/N=C(\N)NC1CC1c1c(F)cccc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide?
The InChIKey is QPHMGTIUPIZTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3.HI/c1-2-6-17-13(16)18-11-7-8(11)12-9(14)4-3-5-10(12)15;/h2-5,8,11H,1,6-7H2,(H3,16,17,18);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide has a molecular weight of 395.65 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 119148154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).