2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine

C12H16FN3O — CID 111817088

IUPAC2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C12H16FN3O/c1-8(2)6-15-12(14)16-7-9-3-4-11(17)10(13)5-9/h3-5,17H,1,6-7H2,2H3,(H3,14,15,16)
InChIKeyPEPKHISQUJQYNJ-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.51
Rot. Bonds4

About 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine

2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111817088) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111817088
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccc(O)c(F)c1
InChIInChI=1S/C12H16FN3O/c1-8(2)6-15-12(14)16-7-9-3-4-11(17)10(13)5-9/h3-5,17H,1,6-7H2,2H3,(H3,14,15,16)
InChIKeyPEPKHISQUJQYNJ-UHFFFAOYSA-N
XLogP1.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-chloro-4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111045723
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
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
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111058759
1-(2,6-diethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817018
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
5-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111601335

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111817088) is 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1ccc(O)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is PEPKHISQUJQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8(2)6-15-12(14)16-7-9-3-4-11(17)10(13)5-9/h3-5,17H,1,6-7H2,2H3,(H3,14,15,16).
What are the key properties of 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 237.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111817088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).