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

C5H10F3N3O — CID 103635627

IUPAC2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\N)NCC(O)C(F)(F)F
InChIInChI=1S/C5H10F3N3O/c1-10-4(9)11-2-3(12)5(6,7)8/h3,12H,2H2,1H3,(H3,9,10,11)
InChIKeyOXAKAUFKTMQQTD-UHFFFAOYSA-N
MW185.15 g/mol
LogP-0.56
Rot. Bonds2

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

2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 103635627) has the molecular formula C5H10F3N3O and a molecular weight of 185.15 g/mol. Its IUPAC name is 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID103635627
Molecular FormulaC5H10F3N3O
Molecular Weight185.15 g/mol
Exact Mass185.08
IUPAC Name2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(\N)NCC(O)C(F)(F)F
InChIInChI=1S/C5H10F3N3O/c1-10-4(9)11-2-3(12)5(6,7)8/h3,12H,2H2,1H3,(H3,9,10,11)
InChIKeyOXAKAUFKTMQQTD-UHFFFAOYSA-N
XLogP-0.56
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 5-0.56
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 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 103635627) is 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(\N)NCC(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is OXAKAUFKTMQQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N3O/c1-10-4(9)11-2-3(12)5(6,7)8/h3,12H,2H2,1H3,(H3,9,10,11).
What are the key properties of 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 185.15 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 103635627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).