1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine

C5H11F2N3O — CID 103734425

IUPAC1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine
SMILESC/N=C(\N)NCC(O)C(F)F
InChIInChI=1S/C5H11F2N3O/c1-9-5(8)10-2-3(11)4(6)7/h3-4,11H,2H2,1H3,(H3,8,9,10)
InChIKeyFVAHMOTWAYPWGX-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.85
Rot. Bonds3

About 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine

1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine (PubChem CID 103734425) has the molecular formula C5H11F2N3O and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine
PubChem CID103734425
Molecular FormulaC5H11F2N3O
Molecular Weight167.16 g/mol
Exact Mass167.09
IUPAC Name1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine
SMILESC/N=C(\N)NCC(O)C(F)F
InChIInChI=1S/C5H11F2N3O/c1-9-5(8)10-2-3(11)4(6)7/h3-4,11H,2H2,1H3,(H3,8,9,10)
InChIKeyFVAHMOTWAYPWGX-UHFFFAOYSA-N
XLogP-0.85
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.85
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-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine?
The IUPAC name of 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine (CID 103734425) is 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine?
The canonical SMILES for 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine is C/N=C(\N)NCC(O)C(F)F.
What is the InChIKey of 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine?
The InChIKey is FVAHMOTWAYPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2N3O/c1-9-5(8)10-2-3(11)4(6)7/h3-4,11H,2H2,1H3,(H3,8,9,10).
What are the key properties of 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine?
1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine has a molecular weight of 167.16 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2-hydroxypropyl)-2-methylguanidine is sourced from PubChem (CID 103734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).