(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol

C8H8ClF6NO — CID 11878561

IUPAC(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
SMILESO[C@@H]1C[C@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8ClF6NO/c9-4-2-1-3(17)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16-17H,1H2/t2-,3+,4-,5+/m0/s1
InChIKeyUSSVIHRJYFGQCJ-SKNVOMKLSA-N
MW283.60 g/mol
LogP1.81
Rot. Bonds

About (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol

(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol (PubChem CID 11878561) has the molecular formula C8H8ClF6NO and a molecular weight of 283.60 g/mol. Its IUPAC name is (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol.

Molecular Properties

Compound Name(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
PubChem CID11878561
Molecular FormulaC8H8ClF6NO
Molecular Weight283.60 g/mol
Exact Mass283.02
IUPAC Name(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
SMILESO[C@@H]1C[C@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8ClF6NO/c9-4-2-1-3(17)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16-17H,1H2/t2-,3+,4-,5+/m0/s1
InChIKeyUSSVIHRJYFGQCJ-SKNVOMKLSA-N
XLogP1.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.60
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol with MolForge

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Related Compounds

[(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
2-[[(1R,4R,6R,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 11891655
2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 4243570
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 7106910
7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 609410
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063243
[(1S,4R,5S,6S)-5-bromo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063198
(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
CID 91753323
5,5,6-trifluoro-6-(trifluoromethyl)bicyclo[2.2.1]heptane-2,3-diol
CID 19097010
5-chloro-2-(trifluoromethyl)bicyclo[2.1.0]pentane
CID 174296709
3,3-bis(trifluoromethyl)aziridine-2-carbonitrile
CID 584396

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The IUPAC name of (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol (CID 11878561) is (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol.
What is the SMILES notation for (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The canonical SMILES for (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol is O[C@@H]1C[C@H]2[C@H](Cl)[C@@H]1NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
The InChIKey is USSVIHRJYFGQCJ-SKNVOMKLSA-N. The full InChI is InChI=1S/C8H8ClF6NO/c9-4-2-1-3(17)5(4)16-6(2,7(10,11)12)8(13,14)15/h2-5,16-17H,1H2/t2-,3+,4-,5+/m0/s1.
What are the key properties of (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol?
(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol has a molecular weight of 283.60 g/mol, XLogP of 1.81, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol is sourced from PubChem (CID 11878561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).