1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine

C13H24FN3O — CID 122097676

IUPAC1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine
SMILESN/C(=N\CC1(CF)CCOCC1)NCC1CCC1
InChIInChI=1S/C13H24FN3O/c14-9-13(4-6-18-7-5-13)10-17-12(15)16-8-11-2-1-3-11/h11H,1-10H2,(H3,15,16,17)
InChIKeyWKEASWRKMQHBBH-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.46
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine

1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine (PubChem CID 122097676) has the molecular formula C13H24FN3O and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine
PubChem CID122097676
Molecular FormulaC13H24FN3O
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine
SMILESN/C(=N\CC1(CF)CCOCC1)NCC1CCC1
InChIInChI=1S/C13H24FN3O/c14-9-13(4-6-18-7-5-13)10-17-12(15)16-8-11-2-1-3-11/h11H,1-10H2,(H3,15,16,17)
InChIKeyWKEASWRKMQHBBH-UHFFFAOYSA-N
XLogP1.46
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine (CID 122097676) is 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine is N/C(=N\CC1(CF)CCOCC1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine?
The InChIKey is WKEASWRKMQHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3O/c14-9-13(4-6-18-7-5-13)10-17-12(15)16-8-11-2-1-3-11/h11H,1-10H2,(H3,15,16,17).
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine?
1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine has a molecular weight of 257.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(fluoromethyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 122097676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).