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

C12H24FN3O — CID 122097691

IUPAC2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC1(CF)CCOCC1
InChIInChI=1S/C12H24FN3O/c1-10(2)7-15-11(14)16-9-12(8-13)3-5-17-6-4-12/h10H,3-9H2,1-2H3,(H3,14,15,16)
InChIKeyYDHNSFOBZFUGQU-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.31
Rot. Bonds5

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

2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 122097691) has the molecular formula C12H24FN3O and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID122097691
Molecular FormulaC12H24FN3O
Molecular Weight245.34 g/mol
Exact Mass245.19
IUPAC Name2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/CC1(CF)CCOCC1
InChIInChI=1S/C12H24FN3O/c1-10(2)7-15-11(14)16-9-12(8-13)3-5-17-6-4-12/h10H,3-9H2,1-2H3,(H3,14,15,16)
InChIKeyYDHNSFOBZFUGQU-UHFFFAOYSA-N
XLogP1.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.31
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 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine (CID 122097691) is 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/CC1(CF)CCOCC1.
What is the InChIKey of 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is YDHNSFOBZFUGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN3O/c1-10(2)7-15-11(14)16-9-12(8-13)3-5-17-6-4-12/h10H,3-9H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine?
2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 245.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(fluoromethyl)oxan-4-yl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 122097691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).