2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C12H16ClFIN3 — CID 111045723

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C12H15ClFN3.HI/c1-8(2)6-16-12(15)17-7-9-3-4-11(14)10(13)5-9;/h3-5H,1,6-7H2,2H3,(H3,15,16,17);1H
InChIKeyXREXRSICRCZJNH-UHFFFAOYSA-N
MW383.64 g/mol
LogP3.08
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111045723) has the molecular formula C12H16ClFIN3 and a molecular weight of 383.64 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111045723
Molecular FormulaC12H16ClFIN3
Molecular Weight383.64 g/mol
Exact Mass383.01
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(F)c(Cl)c1.I
InChIInChI=1S/C12H15ClFN3.HI/c1-8(2)6-16-12(15)17-7-9-3-4-11(14)10(13)5-9;/h3-5H,1,6-7H2,2H3,(H3,15,16,17);1H
InChIKeyXREXRSICRCZJNH-UHFFFAOYSA-N
XLogP3.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 53.08
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

2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111045724
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111817088
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111067947
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111047289

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111045723) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(F)c(Cl)c1.I.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is XREXRSICRCZJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3.HI/c1-8(2)6-16-12(15)17-7-9-3-4-11(14)10(13)5-9;/h3-5H,1,6-7H2,2H3,(H3,15,16,17);1H.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 383.64 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111045723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).