2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine

C12H16FN3 — CID 118466314

IUPAC2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine
SMILESNC(N)=NCCc1ccc(C2CC2)cc1F
InChIInChI=1S/C12H16FN3/c13-11-7-10(8-1-2-8)4-3-9(11)5-6-16-12(14)15/h3-4,7-8H,1-2,5-6H2,(H4,14,15,16)
InChIKeyVDSFXHDMJLIWBQ-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.52
Rot. Bonds4

About 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine

2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine (PubChem CID 118466314) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine
PubChem CID118466314
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine
SMILESNC(N)=NCCc1ccc(C2CC2)cc1F
InChIInChI=1S/C12H16FN3/c13-11-7-10(8-1-2-8)4-3-9(11)5-6-16-12(14)15/h3-4,7-8H,1-2,5-6H2,(H4,14,15,16)
InChIKeyVDSFXHDMJLIWBQ-UHFFFAOYSA-N
XLogP1.52
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.52
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 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine (CID 118466314) is 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine is NC(N)=NCCc1ccc(C2CC2)cc1F.
What is the InChIKey of 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine?
The InChIKey is VDSFXHDMJLIWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3/c13-11-7-10(8-1-2-8)4-3-9(11)5-6-16-12(14)15/h3-4,7-8H,1-2,5-6H2,(H4,14,15,16).
What are the key properties of 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine?
2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine has a molecular weight of 221.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 118466314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).