(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane

C10H15F3O — CID 15487078

IUPAC(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(F)(F)F)OC2
InChIInChI=1S/C10H15F3O/c1-7(2)8(3)4-5-9(7,14-6-8)10(11,12)13/h4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyCUWNLMSDRCDZNS-IUCAKERBSA-N
MW208.22 g/mol
LogP3.14
Rot. Bonds

About (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane

(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 15487078) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID15487078
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(F)(F)F)OC2
InChIInChI=1S/C10H15F3O/c1-7(2)8(3)4-5-9(7,14-6-8)10(11,12)13/h4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyCUWNLMSDRCDZNS-IUCAKERBSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Oxa-4-(trifluoromethyl)bornane
CID 91700767
(1R,3S,4S,7R)-1-ethyl-5,5-difluoro-3,7-dimethyl-2-oxabicyclo[2.2.1]heptane
CID 59638476
1-(Difluoromethyl)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 176865867
CID 157793031
CID 157793031
CID 158539367
CID 158539367
1,7,7-Trimethyl-2-oxabicyclo[2.2.1]heptane
CID 54007383
1,4,7,7-Tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 71368466

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane (CID 15487078) is (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane is CC1(C)[C@@]2(C)CC[C@]1(C(F)(F)F)OC2.
What is the InChIKey of (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is CUWNLMSDRCDZNS-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15F3O/c1-7(2)8(3)4-5-9(7,14-6-8)10(11,12)13/h4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane?
(1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 208.22 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7,7-trimethyl-1-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 15487078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).