(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

C8H9F3O2 — CID 138987792

IUPAC(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2C[C@@H]1C[C@]2(O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7(13)3-4-1-5(7)2-6(4)12/h4-5,13H,1-3H2/t4-,5-,7-/m1/s1
InChIKeyBNXFZNFZZZHCGD-WYDQCIBASA-N
MW194.15 g/mol
LogP1.28
Rot. Bonds

About (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 138987792) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID138987792
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C[C@H]2C[C@@H]1C[C@]2(O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c9-8(10,11)7(13)3-4-1-5(7)2-6(4)12/h4-5,13H,1-3H2/t4-,5-,7-/m1/s1
InChIKeyBNXFZNFZZZHCGD-WYDQCIBASA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one (CID 138987792) is (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is O=C1C[C@H]2C[C@@H]1C[C@]2(O)C(F)(F)F.
What is the InChIKey of (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is BNXFZNFZZZHCGD-WYDQCIBASA-N. The full InChI is InChI=1S/C8H9F3O2/c9-8(10,11)7(13)3-4-1-5(7)2-6(4)12/h4-5,13H,1-3H2/t4-,5-,7-/m1/s1.
What are the key properties of (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one?
(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 194.15 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 138987792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).