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

C18H25ClFNO — CID 139379318

IUPAC2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESOCCC1CCC2(CC1)CCN(c1cc(F)cc(Cl)c1)CC2
InChIInChI=1S/C18H25ClFNO/c19-15-11-16(20)13-17(12-15)21-8-6-18(7-9-21)4-1-14(2-5-18)3-10-22/h11-14,22H,1-10H2
InChIKeyKEFLCVUJQXEKHF-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.64
Rot. Bonds3

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

2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol (PubChem CID 139379318) has the molecular formula C18H25ClFNO and a molecular weight of 325.86 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol.

Molecular Properties

Compound Name2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
PubChem CID139379318
Molecular FormulaC18H25ClFNO
Molecular Weight325.86 g/mol
Exact Mass325.16
IUPAC Name2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESOCCC1CCC2(CC1)CCN(c1cc(F)cc(Cl)c1)CC2
InChIInChI=1S/C18H25ClFNO/c19-15-11-16(20)13-17(12-15)21-8-6-18(7-9-21)4-1-14(2-5-18)3-10-22/h11-14,22H,1-10H2
InChIKeyKEFLCVUJQXEKHF-UHFFFAOYSA-N
XLogP4.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The IUPAC name of 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol (CID 139379318) is 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol.
What is the SMILES notation for 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The canonical SMILES for 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol is OCCC1CCC2(CC1)CCN(c1cc(F)cc(Cl)c1)CC2.
What is the InChIKey of 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
The InChIKey is KEFLCVUJQXEKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO/c19-15-11-16(20)13-17(12-15)21-8-6-18(7-9-21)4-1-14(2-5-18)3-10-22/h11-14,22H,1-10H2.
What are the key properties of 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol?
2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol has a molecular weight of 325.86 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]ethanol is sourced from PubChem (CID 139379318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).