3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C14H14F3NO4 — CID 136567375

IUPAC3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOC1(C(F)(F)F)CN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C14H14F3NO4/c1-21-13(14(15,16)17)6-18(7-13)12(20)8-5-22-10-4-2-3-9(19)11(8)10/h5H,2-4,6-7H2,1H3
InChIKeyNDRWFOCPOSBBRM-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.20
Rot. Bonds2

About 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 136567375) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID136567375
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCOC1(C(F)(F)F)CN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C14H14F3NO4/c1-21-13(14(15,16)17)6-18(7-13)12(20)8-5-22-10-4-2-3-9(19)11(8)10/h5H,2-4,6-7H2,1H3
InChIKeyNDRWFOCPOSBBRM-UHFFFAOYSA-N
XLogP2.20
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 136567375) is 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is COC1(C(F)(F)F)CN(C(=O)c2coc3c2C(=O)CCC3)C1.
What is the InChIKey of 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is NDRWFOCPOSBBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-21-13(14(15,16)17)6-18(7-13)12(20)8-5-22-10-4-2-3-9(19)11(8)10/h5H,2-4,6-7H2,1H3.
What are the key properties of 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 317.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-3-(trifluoromethyl)azetidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 136567375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).