2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C10H19F3IN3O — CID 109474622

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(C)COC1.I
InChIInChI=1S/C10H18F3N3O.HI/c1-9(6-17-7-9)5-16-8(14-2)15-4-3-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H
InChIKeyUAQXBZDQTDNIFZ-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.76
Rot. Bonds4

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474622) has the molecular formula C10H19F3IN3O and a molecular weight of 381.18 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474622
Molecular FormulaC10H19F3IN3O
Molecular Weight381.18 g/mol
Exact Mass381.05
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(C)COC1.I
InChIInChI=1S/C10H18F3N3O.HI/c1-9(6-17-7-9)5-16-8(14-2)15-4-3-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H
InChIKeyUAQXBZDQTDNIFZ-UHFFFAOYSA-N
XLogP1.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474622) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1(C)COC1.I.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is UAQXBZDQTDNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O.HI/c1-9(6-17-7-9)5-16-8(14-2)15-4-3-10(11,12)13;/h3-7H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 381.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).