[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate

C12H8Cl3F6NO — CID 11611082

IUPAC[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl3F6NO/c1-5(23-9(22)10(13,14)15)6-2-7(11(16,17)18)4-8(3-6)12(19,20)21/h2-5,22H,1H3/b22-9+/t5-/m0/s1
InChIKeyYKVNGQNBVLFIRR-SBBMIXKFSA-N
MW402.55 g/mol
LogP6.15
Rot. Bonds2

About [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate

[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate (PubChem CID 11611082) has the molecular formula C12H8Cl3F6NO and a molecular weight of 402.55 g/mol. Its IUPAC name is [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate
PubChem CID11611082
Molecular FormulaC12H8Cl3F6NO
Molecular Weight402.55 g/mol
Exact Mass400.96
IUPAC Name[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl3F6NO/c1-5(23-9(22)10(13,14)15)6-2-7(11(16,17)18)4-8(3-6)12(19,20)21/h2-5,22H,1H3/b22-9+/t5-/m0/s1
InChIKeyYKVNGQNBVLFIRR-SBBMIXKFSA-N
XLogP6.15
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate (CID 11611082) is [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate?
The InChIKey is YKVNGQNBVLFIRR-SBBMIXKFSA-N. The full InChI is InChI=1S/C12H8Cl3F6NO/c1-5(23-9(22)10(13,14)15)6-2-7(11(16,17)18)4-8(3-6)12(19,20)21/h2-5,22H,1H3/b22-9+/t5-/m0/s1.
What are the key properties of [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate?
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] 2,2,2-trichloroethanimidate has a molecular weight of 402.55 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 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] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11611082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).