1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C12H15ClFN3 — CID 110983164

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3/c1-3-6-16-12(15-2)17-8-9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17)
InChIKeyGCFNHINTYTZQIU-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.33
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110983164) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110983164
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3/c1-3-6-16-12(15-2)17-8-9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17)
InChIKeyGCFNHINTYTZQIU-UHFFFAOYSA-N
XLogP2.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179792
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474106
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431227
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524887
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413138
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 110983164) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is GCFNHINTYTZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3/c1-3-6-16-12(15-2)17-8-9-4-5-11(14)10(13)7-9/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 255.72 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110983164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).