(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane

C9H12F4O — CID 10560464

IUPAC(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane
SMILESF[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2OCC(F)(F)F
InChIInChI=1S/C9H12F4O/c10-7-2-6-1-5(7)3-8(6)14-4-9(11,12)13/h5-8H,1-4H2/t5-,6-,7-,8+/m1/s1
InChIKeyKWMJSQPUYBLQPI-XUTVFYLZSA-N
MW212.19 g/mol
LogP2.70
Rot. Bonds2

About (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane

(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane (PubChem CID 10560464) has the molecular formula C9H12F4O and a molecular weight of 212.19 g/mol. Its IUPAC name is (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane
PubChem CID10560464
Molecular FormulaC9H12F4O
Molecular Weight212.19 g/mol
Exact Mass212.08
IUPAC Name(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane
SMILESF[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2OCC(F)(F)F
InChIInChI=1S/C9H12F4O/c10-7-2-6-1-5(7)3-8(6)14-4-9(11,12)13/h5-8H,1-4H2/t5-,6-,7-,8+/m1/s1
InChIKeyKWMJSQPUYBLQPI-XUTVFYLZSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane (CID 10560464) is (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane is F[C@@H]1C[C@H]2C[C@@H]1C[C@@H]2OCC(F)(F)F.
What is the InChIKey of (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane?
The InChIKey is KWMJSQPUYBLQPI-XUTVFYLZSA-N. The full InChI is InChI=1S/C9H12F4O/c10-7-2-6-1-5(7)3-8(6)14-4-9(11,12)13/h5-8H,1-4H2/t5-,6-,7-,8+/m1/s1.
What are the key properties of (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane?
(1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane has a molecular weight of 212.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-2-fluoro-5-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 10560464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).