1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine

C9H17F2N3O — CID 103734423

IUPAC1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)F)NC1CCCC1
InChIInChI=1S/C9H17F2N3O/c10-8(11)7(15)5-13-9(12)14-6-3-1-2-4-6/h6-8,15H,1-5H2,(H3,12,13,14)
InChIKeySMRBUNSQUMGLIE-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.46
Rot. Bonds4

About 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine

1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine (PubChem CID 103734423) has the molecular formula C9H17F2N3O and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
PubChem CID103734423
Molecular FormulaC9H17F2N3O
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)F)NC1CCCC1
InChIInChI=1S/C9H17F2N3O/c10-8(11)7(15)5-13-9(12)14-6-3-1-2-4-6/h6-8,15H,1-5H2,(H3,12,13,14)
InChIKeySMRBUNSQUMGLIE-UHFFFAOYSA-N
XLogP0.46
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine (CID 103734423) is 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine is N/C(=N\CC(O)C(F)F)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
The InChIKey is SMRBUNSQUMGLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O/c10-8(11)7(15)5-13-9(12)14-6-3-1-2-4-6/h6-8,15H,1-5H2,(H3,12,13,14).
What are the key properties of 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine?
1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine has a molecular weight of 221.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 103734423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).