(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one

C18H13F6NO4 — CID 51391658

IUPAC(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H13F6NO4/c19-17(20,21)8-27-11-5-10(6-12(7-11)28-9-18(22,23)24)25-15-13-3-1-2-4-14(13)16(26)29-15/h1-7,15,25H,8-9H2/t15-/m0/s1
InChIKeyOIKOJRJKWBKXCS-HNNXBMFYSA-N
MW421.29 g/mol
LogP4.85
Rot. Bonds6

About (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one

(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one (PubChem CID 51391658) has the molecular formula C18H13F6NO4 and a molecular weight of 421.29 g/mol. Its IUPAC name is (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one
PubChem CID51391658
Molecular FormulaC18H13F6NO4
Molecular Weight421.29 g/mol
Exact Mass421.07
IUPAC Name(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H13F6NO4/c19-17(20,21)8-27-11-5-10(6-12(7-11)28-9-18(22,23)24)25-15-13-3-1-2-4-14(13)16(26)29-15/h1-7,15,25H,8-9H2/t15-/m0/s1
InChIKeyOIKOJRJKWBKXCS-HNNXBMFYSA-N
XLogP4.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one (CID 51391658) is (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one is O=C1O[C@H](Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one?
The InChIKey is OIKOJRJKWBKXCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13F6NO4/c19-17(20,21)8-27-11-5-10(6-12(7-11)28-9-18(22,23)24)25-15-13-3-1-2-4-14(13)16(26)29-15/h1-7,15,25H,8-9H2/t15-/m0/s1.
What are the key properties of (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one?
(3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one has a molecular weight of 421.29 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis(2,2,2-trifluoroethoxy)anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 51391658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).