(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C9H8F6O — CID 162548438

IUPAC(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC12C=CC(O1)C(C(F)(F)F)[C@@H]2C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-6H,1H3/t4?,5?,6-,7?/m0/s1
InChIKeyOHQZHUCNHNWHIE-NDTYDCLXSA-N
MW246.15 g/mol
LogP3.07
Rot. Bonds

About (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 162548438) has the molecular formula C9H8F6O and a molecular weight of 246.15 g/mol. Its IUPAC name is (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID162548438
Molecular FormulaC9H8F6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC12C=CC(O1)C(C(F)(F)F)[C@@H]2C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-6H,1H3/t4?,5?,6-,7?/m0/s1
InChIKeyOHQZHUCNHNWHIE-NDTYDCLXSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-Difluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 14043961
4-Trifluoroethoxy-2-bicyclo[3.1.0]hexene
CID 129694105
(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 10538612
5-Fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 85177373
5-(1,1,1,2-Tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
5-(Trifluoromethoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59046585
5-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
5-[Difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022904
1-(Trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 86240490
[1,1,1,3,3,3-Hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate
CID 87661145
[1,1,1,3,3,3-Hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] acetate
CID 87662289
5,6-Bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 87988876

Frequently Asked Questions

What is the IUPAC name of (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 162548438) is (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is CC12C=CC(O1)C(C(F)(F)F)[C@@H]2C(F)(F)F.
What is the InChIKey of (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is OHQZHUCNHNWHIE-NDTYDCLXSA-N. The full InChI is InChI=1S/C9H8F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-6H,1H3/t4?,5?,6-,7?/m0/s1.
What are the key properties of (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 246.15 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-methyl-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 162548438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).