2-(3-fluoropropyl)-1-propan-2-ylguanidine

C7H16FN3 — CID 130163174

IUPAC2-(3-fluoropropyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCF
InChIInChI=1S/C7H16FN3/c1-6(2)11-7(9)10-5-3-4-8/h6H,3-5H2,1-2H3,(H3,9,10,11)
InChIKeyMLSBBSRDHRLEQQ-UHFFFAOYSA-N
MW161.22 g/mol
LogP0.66
Rot. Bonds4

About 2-(3-fluoropropyl)-1-propan-2-ylguanidine

2-(3-fluoropropyl)-1-propan-2-ylguanidine (PubChem CID 130163174) has the molecular formula C7H16FN3 and a molecular weight of 161.22 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1-propan-2-ylguanidine
PubChem CID130163174
Molecular FormulaC7H16FN3
Molecular Weight161.22 g/mol
Exact Mass161.13
IUPAC Name2-(3-fluoropropyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCF
InChIInChI=1S/C7H16FN3/c1-6(2)11-7(9)10-5-3-4-8/h6H,3-5H2,1-2H3,(H3,9,10,11)
InChIKeyMLSBBSRDHRLEQQ-UHFFFAOYSA-N
XLogP0.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluoropropyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(3-fluoropropyl)-1-propan-2-ylguanidine (CID 130163174) is 2-(3-fluoropropyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(3-fluoropropyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(3-fluoropropyl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCCF.
What is the InChIKey of 2-(3-fluoropropyl)-1-propan-2-ylguanidine?
The InChIKey is MLSBBSRDHRLEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FN3/c1-6(2)11-7(9)10-5-3-4-8/h6H,3-5H2,1-2H3,(H3,9,10,11).
What are the key properties of 2-(3-fluoropropyl)-1-propan-2-ylguanidine?
2-(3-fluoropropyl)-1-propan-2-ylguanidine has a molecular weight of 161.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 130163174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).