2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol

C20H27ClF3NO — CID 139379206

IUPAC2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESOCCC1CCC2(CC1)CCN(c1cc(CC(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C20H27ClF3NO/c21-17-2-1-16(14-20(22,23)24)13-18(17)25-10-8-19(9-11-25)6-3-15(4-7-19)5-12-26/h1-2,13,15,26H,3-12,14H2
InChIKeyBMNFWILCDORMII-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.60
Rot. Bonds4

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

2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol (PubChem CID 139379206) has the molecular formula C20H27ClF3NO and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol.

Molecular Properties

Compound Name2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol
PubChem CID139379206
Molecular FormulaC20H27ClF3NO
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol
SMILESOCCC1CCC2(CC1)CCN(c1cc(CC(F)(F)F)ccc1Cl)CC2
InChIInChI=1S/C20H27ClF3NO/c21-17-2-1-16(14-20(22,23)24)13-18(17)25-10-8-19(9-11-25)6-3-15(4-7-19)5-12-26/h1-2,13,15,26H,3-12,14H2
InChIKeyBMNFWILCDORMII-UHFFFAOYSA-N
XLogP5.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol?
The IUPAC name of 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol (CID 139379206) is 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol.
What is the SMILES notation for 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol?
The canonical SMILES for 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol is OCCC1CCC2(CC1)CCN(c1cc(CC(F)(F)F)ccc1Cl)CC2.
What is the InChIKey of 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol?
The InChIKey is BMNFWILCDORMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3NO/c21-17-2-1-16(14-20(22,23)24)13-18(17)25-10-8-19(9-11-25)6-3-15(4-7-19)5-12-26/h1-2,13,15,26H,3-12,14H2.
What are the key properties of 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol?
2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol has a molecular weight of 389.89 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-5-(2,2,2-trifluoroethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]ethanol is sourced from PubChem (CID 139379206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).