(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

C17H21FO2 — CID 115787768

IUPAC(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCCC3)C2)c(F)c1
InChIInChI=1S/C17H21FO2/c1-12-4-5-14(15(18)10-12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyIJEOQMMAWDFUHC-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.06
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (PubChem CID 115787768) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
PubChem CID115787768
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCCC3)C2)c(F)c1
InChIInChI=1S/C17H21FO2/c1-12-4-5-14(15(18)10-12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3
InChIKeyIJEOQMMAWDFUHC-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79921615
(2-bromo-5-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784620
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
(2,4-dichlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787260
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
cycloheptyl-(2-fluoro-4-methylphenyl)methanone
CID 115794872
(2-bromo-3-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 115787330
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (CID 115787768) is (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is Cc1ccc(C(=O)C2CCOC3(CCCC3)C2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is IJEOQMMAWDFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-12-4-5-14(15(18)10-12)16(19)13-6-9-20-17(11-13)7-2-3-8-17/h4-5,10,13H,2-3,6-9,11H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 276.35 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115787768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).