(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane

C10H10F6O — CID 59431301

IUPAC(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
SMILESFC(F)(F)C1(C(F)(F)F)OC2C[C@@H]3CC1[C@@H]2C3
InChIInChI=1S/C10H10F6O/c11-9(12,13)8(10(14,15)16)6-2-4-1-5(6)7(3-4)17-8/h4-7H,1-3H2/t4-,5-,6?,7?/m0/s1
InChIKeyPLGVMYFGNUPASC-USEPMLCBSA-N
MW260.18 g/mol
LogP3.29
Rot. Bonds

About (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane

(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane (PubChem CID 59431301) has the molecular formula C10H10F6O and a molecular weight of 260.18 g/mol. Its IUPAC name is (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Name(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
PubChem CID59431301
Molecular FormulaC10H10F6O
Molecular Weight260.18 g/mol
Exact Mass260.06
IUPAC Name(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
SMILESFC(F)(F)C1(C(F)(F)F)OC2C[C@@H]3CC1[C@@H]2C3
InChIInChI=1S/C10H10F6O/c11-9(12,13)8(10(14,15)16)6-2-4-1-5(6)7(3-4)17-8/h4-7H,1-3H2/t4-,5-,6?,7?/m0/s1
InChIKeyPLGVMYFGNUPASC-USEPMLCBSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Hexahydro-2h-3,5-methanocyclopenta[b]furan
CID 260034
4,4-Bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 21033009
4-Methyl-4-(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 21033010
8-Methyl-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 57760417
7-Methyl-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 57760487
2-[(2-Methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
CID 58436012
4,4-Difluoro-3-oxatricyclo[4.2.1.02,5]nonane
CID 58481003
(1R,6S)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 58662943
(1S,6R)-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
CID 58662945
CID 59431296
CID 59431296
5,5-Bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
CID 59431297
9,9-Bis(trifluoromethyl)-8-oxatetracyclo[4.3.0.02,4.03,7]nonane
CID 59431306

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The IUPAC name of (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane (CID 59431301) is (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The canonical SMILES for (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane is FC(F)(F)C1(C(F)(F)F)OC2C[C@@H]3CC1[C@@H]2C3.
What is the InChIKey of (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The InChIKey is PLGVMYFGNUPASC-USEPMLCBSA-N. The full InChI is InChI=1S/C10H10F6O/c11-9(12,13)8(10(14,15)16)6-2-4-1-5(6)7(3-4)17-8/h4-7H,1-3H2/t4-,5-,6?,7?/m0/s1.
What are the key properties of (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
(1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane has a molecular weight of 260.18 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 59431301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).