1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine

C11H16FN3 — CID 97051738

IUPAC1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H](C)c1ccc(C)c(F)c1
InChIInChI=1S/C11H16FN3/c1-7-4-5-9(6-10(7)12)8(2)15-11(13)14-3/h4-6,8H,1-3H3,(H3,13,14,15)/t8-/m0/s1
InChIKeyPTBRRXAERXUXPJ-QMMMGPOBSA-N
MW209.27 g/mol
LogP1.73
Rot. Bonds2

About 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine

1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 97051738) has the molecular formula C11H16FN3 and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID97051738
Molecular FormulaC11H16FN3
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@@H](C)c1ccc(C)c(F)c1
InChIInChI=1S/C11H16FN3/c1-7-4-5-9(6-10(7)12)8(2)15-11(13)14-3/h4-6,8H,1-3H3,(H3,13,14,15)/t8-/m0/s1
InChIKeyPTBRRXAERXUXPJ-QMMMGPOBSA-N
XLogP1.73
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine (CID 97051738) is 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\N)N[C@@H](C)c1ccc(C)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is PTBRRXAERXUXPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16FN3/c1-7-4-5-9(6-10(7)12)8(2)15-11(13)14-3/h4-6,8H,1-3H3,(H3,13,14,15)/t8-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine?
1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 209.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 97051738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).