(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane

C10H14F6O2 — CID 156550765

IUPAC(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane
SMILESCC[C@@]1(C)COC(C(F)(F)F)CC(C(F)(F)F)O1
InChIInChI=1S/C10H14F6O2/c1-3-8(2)5-17-6(9(11,12)13)4-7(18-8)10(14,15)16/h6-7H,3-5H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyAODUOXVRAKUNGX-RRQHEKLDSA-N
MW280.21 g/mol
LogP3.45
Rot. Bonds1

About (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane

(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane (PubChem CID 156550765) has the molecular formula C10H14F6O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane.

Molecular Properties

Compound Name(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane
PubChem CID156550765
Molecular FormulaC10H14F6O2
Molecular Weight280.21 g/mol
Exact Mass280.09
IUPAC Name(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane
SMILESCC[C@@]1(C)COC(C(F)(F)F)CC(C(F)(F)F)O1
InChIInChI=1S/C10H14F6O2/c1-3-8(2)5-17-6(9(11,12)13)4-7(18-8)10(14,15)16/h6-7H,3-5H2,1-2H3/t6?,7?,8-/m0/s1
InChIKeyAODUOXVRAKUNGX-RRQHEKLDSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane?
The IUPAC name of (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane (CID 156550765) is (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane.
What is the SMILES notation for (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane?
The canonical SMILES for (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane is CC[C@@]1(C)COC(C(F)(F)F)CC(C(F)(F)F)O1.
What is the InChIKey of (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane?
The InChIKey is AODUOXVRAKUNGX-RRQHEKLDSA-N. The full InChI is InChI=1S/C10H14F6O2/c1-3-8(2)5-17-6(9(11,12)13)4-7(18-8)10(14,15)16/h6-7H,3-5H2,1-2H3/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane?
(2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane has a molecular weight of 280.21 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-methyl-5,7-bis(trifluoromethyl)-1,4-dioxepane is sourced from PubChem (CID 156550765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).