2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol

C10H12ClF6NO2 — CID 4243570

IUPAC2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
SMILESOCCOC1CC2C(Cl)C1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO2/c11-6-4-3-5(20-2-1-19)7(6)18-8(4,9(12,13)14)10(15,16)17/h4-7,18-19H,1-3H2
InChIKeyXGIKSUJJSGSNBH-UHFFFAOYSA-N
MW327.65 g/mol
LogP1.83
Rot. Bonds3

About 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol

2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol (PubChem CID 4243570) has the molecular formula C10H12ClF6NO2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
PubChem CID4243570
Molecular FormulaC10H12ClF6NO2
Molecular Weight327.65 g/mol
Exact Mass327.05
IUPAC Name2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
SMILESOCCOC1CC2C(Cl)C1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO2/c11-6-4-3-5(20-2-1-19)7(6)18-8(4,9(12,13)14)10(15,16)17/h4-7,18-19H,1-3H2
InChIKeyXGIKSUJJSGSNBH-UHFFFAOYSA-N
XLogP1.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol with MolForge

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Related Compounds

2-[[(1R,4R,6R,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 11891655
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 7106910
[(1S,4S,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 50937760
[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 124772912
(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 11878561
(1R,2S,3R,5S)-3-amino-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 141351699
2-(2-methylcyclopropyl)oxyethanol
CID 130122746
[(1R,2S,3S,4S)-2,3-dihydroxy-4-(2-hydroxyethoxy)cyclopentyl]carbamic acid
CID 118119974
2-[(1S,2R)-2-(2-hydroxyethoxy)cyclopentyl]oxyethanol
CID 155269084
(1S,2R,3S,5S)-3-(2-hydroxyethoxy)-6-oxabicyclo[3.1.0]hexan-2-ol
CID 141351698
2-[4-[2-[4-(2-hydroxyethoxy)-3-methylcyclohexyl]propan-2-yl]-2-methylcyclohexyl]oxyethanol
CID 164590091
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063243

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol?
The IUPAC name of 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol (CID 4243570) is 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol is OCCOC1CC2C(Cl)C1NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol?
The InChIKey is XGIKSUJJSGSNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF6NO2/c11-6-4-3-5(20-2-1-19)7(6)18-8(4,9(12,13)14)10(15,16)17/h4-7,18-19H,1-3H2.
What are the key properties of 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol?
2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol has a molecular weight of 327.65 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol is sourced from PubChem (CID 4243570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).