1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine

C17H29F2N — CID 90827347

IUPAC1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine
SMILESCCC1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C17H29F2N/c1-3-15(2)8-10-16(11-9-15)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,3-13H2,1-2H3
InChIKeyHTTFJCYPWKIEKS-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.86
Rot. Bonds2

About 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine

1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine (PubChem CID 90827347) has the molecular formula C17H29F2N and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine
PubChem CID90827347
Molecular FormulaC17H29F2N
Molecular Weight285.42 g/mol
Exact Mass285.23
IUPAC Name1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine
SMILESCCC1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C17H29F2N/c1-3-15(2)8-10-16(11-9-15)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,3-13H2,1-2H3
InChIKeyHTTFJCYPWKIEKS-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine?
The IUPAC name of 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine (CID 90827347) is 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine.
What is the SMILES notation for 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine?
The canonical SMILES for 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine is CCC1(C)CCC2(CCC(N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine?
The InChIKey is HTTFJCYPWKIEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2N/c1-3-15(2)8-10-16(11-9-15)6-4-14(5-7-16)20-12-17(18,19)13-20/h14H,3-13H2,1-2H3.
What are the key properties of 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine?
1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine has a molecular weight of 285.42 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-methylspiro[5.5]undecan-9-yl)-3,3-difluoroazetidine is sourced from PubChem (CID 90827347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).