2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene

C11H15F3O2 — CID 173297075

IUPAC2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene
SMILESCOCC[C@@H](OC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-15-8-7-10(11(12,13)14)16-9-5-3-2-4-6-9/h3,5-6,10H,2,4,7-8H2,1H3/t10-/m1/s1
InChIKeyAKGLKDWZZNXVFN-SNVBAGLBSA-N
MW236.23 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene

2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene (PubChem CID 173297075) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene
PubChem CID173297075
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene
SMILESCOCC[C@@H](OC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c1-15-8-7-10(11(12,13)14)16-9-5-3-2-4-6-9/h3,5-6,10H,2,4,7-8H2,1H3/t10-/m1/s1
InChIKeyAKGLKDWZZNXVFN-SNVBAGLBSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Isopropoxy-1,3-cyclohexadiene
CID 145330
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2H-pyran
CID 20427195
5-Methoxy-6-methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70661534
2-(1,1,2,2,3,3,3-heptafluoropropyl)-2H-pyran
CID 87197835
4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane
CID 89180900
2-Ethoxy-1-fluorocyclohexa-1,3-diene
CID 89812511
5-Fluoro-1,5-dimethoxycyclohexa-1,3-diene
CID 90388477
2-Propoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 90696568
3-(2,2,2-Trifluoroethoxy)hepta-2,4-diene
CID 91263829
6-Ethenyl-3-fluoro-1,5-dimethoxycyclohexa-1,3-diene
CID 91611900
3-Ethoxy-1-fluoro-5-methoxycyclohexa-1,3-diene
CID 117790583
5-Butoxy-6-fluorocyclohexa-1,3-diene
CID 118281991

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene (CID 173297075) is 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene is COCC[C@@H](OC1=CCCC=C1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene?
The InChIKey is AKGLKDWZZNXVFN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-15-8-7-10(11(12,13)14)16-9-5-3-2-4-6-9/h3,5-6,10H,2,4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene?
2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene has a molecular weight of 236.23 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 173297075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).