2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol

C19H27ClFNO — CID 139379284

IUPAC2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESCc1cc(F)c(Cl)c(N2CCC3(CCC(CCO)CC3)CC2)c1
InChIInChI=1S/C19H27ClFNO/c1-14-12-16(21)18(20)17(13-14)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h12-13,15,23H,2-11H2,1H3
InChIKeyICOADKHNSCNROS-UHFFFAOYSA-N
MW339.88 g/mol
LogP4.95
Rot. Bonds3

About 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol

2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol (PubChem CID 139379284) has the molecular formula C19H27ClFNO and a molecular weight of 339.88 g/mol. Its IUPAC name is 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol.

Molecular Properties

Compound Name2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
PubChem CID139379284
Molecular FormulaC19H27ClFNO
Molecular Weight339.88 g/mol
Exact Mass339.18
IUPAC Name2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESCc1cc(F)c(Cl)c(N2CCC3(CCC(CCO)CC3)CC2)c1
InChIInChI=1S/C19H27ClFNO/c1-14-12-16(21)18(20)17(13-14)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h12-13,15,23H,2-11H2,1H3
InChIKeyICOADKHNSCNROS-UHFFFAOYSA-N
XLogP4.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The IUPAC name of 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol (CID 139379284) is 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol.
What is the SMILES notation for 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The canonical SMILES for 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol is Cc1cc(F)c(Cl)c(N2CCC3(CCC(CCO)CC3)CC2)c1.
What is the InChIKey of 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The InChIKey is ICOADKHNSCNROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO/c1-14-12-16(21)18(20)17(13-14)22-9-7-19(8-10-22)5-2-15(3-6-19)4-11-23/h12-13,15,23H,2-11H2,1H3.
What are the key properties of 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol has a molecular weight of 339.88 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol is sourced from PubChem (CID 139379284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).