[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate

C12H10F6O2 — CID 102127069

IUPAC[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-6H,1-2H3/t6-/m0/s1
InChIKeyVXLFALUFNAMMNJ-LURJTMIESA-N
MW300.20 g/mol
LogP4.35
Rot. Bonds2

About [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate

[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate (PubChem CID 102127069) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
PubChem CID102127069
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-6H,1-2H3/t6-/m0/s1
InChIKeyVXLFALUFNAMMNJ-LURJTMIESA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetic acid;hydrochloride
CID 87973193
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
CID 87975646
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 82685028
1-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]ethyl acetate
CID 174586618
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate?
The IUPAC name of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate (CID 102127069) is [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate is CC(=O)O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate?
The InChIKey is VXLFALUFNAMMNJ-LURJTMIESA-N. The full InChI is InChI=1S/C12H10F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-6H,1-2H3/t6-/m0/s1.
What are the key properties of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate?
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate has a molecular weight of 300.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate is sourced from PubChem (CID 102127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).