2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride

C9H13ClFN3 — CID 141469416

IUPAC2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride
SMILESCc1ccc(CN=C(N)N)c(F)c1.Cl
InChIInChI=1S/C9H12FN3.ClH/c1-6-2-3-7(8(10)4-6)5-13-9(11)12;/h2-4H,5H2,1H3,(H4,11,12,13);1H
InChIKeyYPHPJQVXWBVLJI-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.33
Rot. Bonds2

About 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride

2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride (PubChem CID 141469416) has the molecular formula C9H13ClFN3 and a molecular weight of 217.68 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride
PubChem CID141469416
Molecular FormulaC9H13ClFN3
Molecular Weight217.68 g/mol
Exact Mass217.08
IUPAC Name2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride
SMILESCc1ccc(CN=C(N)N)c(F)c1.Cl
InChIInChI=1S/C9H12FN3.ClH/c1-6-2-3-7(8(10)4-6)5-13-9(11)12;/h2-4H,5H2,1H3,(H4,11,12,13);1H
InChIKeyYPHPJQVXWBVLJI-UHFFFAOYSA-N
XLogP1.33
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.33
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'}

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Related Compounds

1-(diaminomethylidene)-2-[(2,4-dimethylphenyl)methyl]guanidine
CID 118455489
O-[(2-fluoro-4-methylphenyl)methyl]hydroxylamine
CID 117276043
acetyloxymethyl 2-(2-fluoro-4-methylphenyl)acetate
CID 58883436
N-[(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 61033995
2-fluoro-4-methyl-1-(2-methylpropyl)benzene
CID 59283432
methyl N'-[(2,4-dimethylphenyl)methyl]carbamimidothioate
CID 130705429
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
methyl (2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoate;hydrochloride
CID 146160453
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
4-(2-fluoro-4-methylphenyl)-2-methylbutan-2-ol
CID 142361288

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride?
The IUPAC name of 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride (CID 141469416) is 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride is Cc1ccc(CN=C(N)N)c(F)c1.Cl.
What is the InChIKey of 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride?
The InChIKey is YPHPJQVXWBVLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3.ClH/c1-6-2-3-7(8(10)4-6)5-13-9(11)12;/h2-4H,5H2,1H3,(H4,11,12,13);1H.
What are the key properties of 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride?
2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride has a molecular weight of 217.68 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methylphenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 141469416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).