(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C17H20BrFO2 — CID 115787330

IUPAC(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(F)c1Br)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20BrFO2/c18-15-13(5-4-6-14(15)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2
InChIKeyVBEQLVNCCZYAHV-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.90
Rot. Bonds2

About (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787330) has the molecular formula C17H20BrFO2 and a molecular weight of 355.25 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787330
Molecular FormulaC17H20BrFO2
Molecular Weight355.25 g/mol
Exact Mass354.06
IUPAC Name(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(F)c1Br)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H20BrFO2/c18-15-13(5-4-6-14(15)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2
InChIKeyVBEQLVNCCZYAHV-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787426
(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787814
(3-bromo-2-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783936
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(2-chlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79922324
2-(2-fluorophenyl)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79912806
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
(5-bromo-2-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787252
(3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913116
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787330) is (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cccc(F)c1Br)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is VBEQLVNCCZYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFO2/c18-15-13(5-4-6-14(15)19)16(20)12-7-10-21-17(11-12)8-2-1-3-9-17/h4-6,12H,1-3,7-11H2.
What are the key properties of (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 355.25 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).