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

C10H18F3N3O — CID 113231928

IUPAC1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)(F)F)NC1CCCCC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)8(17)6-15-9(14)16-7-4-2-1-3-5-7/h7-8,17H,1-6H2,(H3,14,15,16)
InChIKeyKDBAZFOBPSOVNM-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.15
Rot. Bonds3

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

1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 113231928) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID113231928
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESN/C(=N\CC(O)C(F)(F)F)NC1CCCCC1
InChIInChI=1S/C10H18F3N3O/c11-10(12,13)8(17)6-15-9(14)16-7-4-2-1-3-5-7/h7-8,17H,1-6H2,(H3,14,15,16)
InChIKeyKDBAZFOBPSOVNM-UHFFFAOYSA-N
XLogP1.15
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.15
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-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 113231928) is 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is N/C(=N\CC(O)C(F)(F)F)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is KDBAZFOBPSOVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c11-10(12,13)8(17)6-15-9(14)16-7-4-2-1-3-5-7/h7-8,17H,1-6H2,(H3,14,15,16).
What are the key properties of 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 253.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 113231928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).