1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine

C9H13F2N — CID 161100169

IUPAC1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine
SMILESC=C=C(CC)CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2N/c1-3-8(4-2)5-12-6-9(10,11)7-12/h1,4-7H2,2H3
InChIKeyUIHVWPHELCBQIP-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.06
Rot. Bonds3

About 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine

1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine (PubChem CID 161100169) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine
PubChem CID161100169
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine
SMILESC=C=C(CC)CN1CC(F)(F)C1
InChIInChI=1S/C9H13F2N/c1-3-8(4-2)5-12-6-9(10,11)7-12/h1,4-7H2,2H3
InChIKeyUIHVWPHELCBQIP-UHFFFAOYSA-N
XLogP2.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine?
The IUPAC name of 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine (CID 161100169) is 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine.
What is the SMILES notation for 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine?
The canonical SMILES for 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine is C=C=C(CC)CN1CC(F)(F)C1.
What is the InChIKey of 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine?
The InChIKey is UIHVWPHELCBQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N/c1-3-8(4-2)5-12-6-9(10,11)7-12/h1,4-7H2,2H3.
What are the key properties of 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine?
1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine has a molecular weight of 173.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbuta-2,3-dienyl)-3,3-difluoroazetidine is sourced from PubChem (CID 161100169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).