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

C9H16F3N3O — CID 103635629

IUPAC1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)(F)F)NC1CCCC1
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(16)5-14-8(13)15-6-3-1-2-4-6/h6-7,16H,1-5H2,(H3,13,14,15)
InChIKeyNFBZERHPVIOMBB-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.76
Rot. Bonds3

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

1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 103635629) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID103635629
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)(F)F)NC1CCCC1
InChIInChI=1S/C9H16F3N3O/c10-9(11,12)7(16)5-14-8(13)15-6-3-1-2-4-6/h6-7,16H,1-5H2,(H3,13,14,15)
InChIKeyNFBZERHPVIOMBB-UHFFFAOYSA-N
XLogP0.76
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.76
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-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 103635629) is 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is N/C(=N\CC(O)C(F)(F)F)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is NFBZERHPVIOMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c10-9(11,12)7(16)5-14-8(13)15-6-3-1-2-4-6/h6-7,16H,1-5H2,(H3,13,14,15).
What are the key properties of 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 239.24 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 103635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).