1-tert-butyl-3-(1,1-difluoroethyl)azetidine

C9H17F2N — CID 90450827

IUPAC1-tert-butyl-3-(1,1-difluoroethyl)azetidine
SMILESCC(F)(F)C1CN(C(C)(C)C)C1
InChIInChI=1S/C9H17F2N/c1-8(2,3)12-5-7(6-12)9(4,10)11/h7H,5-6H2,1-4H3
InChIKeyAEEGRDVSVDZWOD-UHFFFAOYSA-N
MW177.24 g/mol
LogP2.37
Rot. Bonds1

About 1-tert-butyl-3-(1,1-difluoroethyl)azetidine

1-tert-butyl-3-(1,1-difluoroethyl)azetidine (PubChem CID 90450827) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,1-difluoroethyl)azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-(1,1-difluoroethyl)azetidine
PubChem CID90450827
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC Name1-tert-butyl-3-(1,1-difluoroethyl)azetidine
SMILESCC(F)(F)C1CN(C(C)(C)C)C1
InChIInChI=1S/C9H17F2N/c1-8(2,3)12-5-7(6-12)9(4,10)11/h7H,5-6H2,1-4H3
InChIKeyAEEGRDVSVDZWOD-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)azetidine?
The IUPAC name of 1-tert-butyl-3-(1,1-difluoroethyl)azetidine (CID 90450827) is 1-tert-butyl-3-(1,1-difluoroethyl)azetidine.
What is the SMILES notation for 1-tert-butyl-3-(1,1-difluoroethyl)azetidine?
The canonical SMILES for 1-tert-butyl-3-(1,1-difluoroethyl)azetidine is CC(F)(F)C1CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(1,1-difluoroethyl)azetidine?
The InChIKey is AEEGRDVSVDZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N/c1-8(2,3)12-5-7(6-12)9(4,10)11/h7H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(1,1-difluoroethyl)azetidine?
1-tert-butyl-3-(1,1-difluoroethyl)azetidine has a molecular weight of 177.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,1-difluoroethyl)azetidine is sourced from PubChem (CID 90450827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).