4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane

C16H28FNO — CID 103983984

IUPAC4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane
SMILESFC1(C2CCOC3(CCCCC3)C2)CCCNCC1
InChIInChI=1S/C16H28FNO/c17-16(8-4-10-18-11-9-16)14-5-12-19-15(13-14)6-2-1-3-7-15/h14,18H,1-13H2
InChIKeyYEYMSYFSIMNBTB-UHFFFAOYSA-N
MW269.40 g/mol
LogP3.60
Rot. Bonds1

About 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane

4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane (PubChem CID 103983984) has the molecular formula C16H28FNO and a molecular weight of 269.40 g/mol. Its IUPAC name is 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane
PubChem CID103983984
Molecular FormulaC16H28FNO
Molecular Weight269.40 g/mol
Exact Mass269.22
IUPAC Name4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane
SMILESFC1(C2CCOC3(CCCCC3)C2)CCCNCC1
InChIInChI=1S/C16H28FNO/c17-16(8-4-10-18-11-9-16)14-5-12-19-15(13-14)6-2-1-3-7-15/h14,18H,1-13H2
InChIKeyYEYMSYFSIMNBTB-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane?
The IUPAC name of 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane (CID 103983984) is 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane.
What is the SMILES notation for 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane?
The canonical SMILES for 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane is FC1(C2CCOC3(CCCCC3)C2)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane?
The InChIKey is YEYMSYFSIMNBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO/c17-16(8-4-10-18-11-9-16)14-5-12-19-15(13-14)6-2-1-3-7-15/h14,18H,1-13H2.
What are the key properties of 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane?
4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane has a molecular weight of 269.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(1-oxaspiro[5.5]undecan-4-yl)azepane is sourced from PubChem (CID 103983984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).