2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one

C16H13F3O3 — CID 161419791

IUPAC2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one
SMILESO=C(CCC1CC(F)(F)C1)c1cc(=O)c2cc(F)ccc2o1
InChIInChI=1S/C16H13F3O3/c17-10-2-4-14-11(5-10)13(21)6-15(22-14)12(20)3-1-9-7-16(18,19)8-9/h2,4-6,9H,1,3,7-8H2
InChIKeyVWOOHTLIPPCBFY-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.94
Rot. Bonds4

About 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one

2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one (PubChem CID 161419791) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one.

Molecular Properties

Compound Name2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one
PubChem CID161419791
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one
SMILESO=C(CCC1CC(F)(F)C1)c1cc(=O)c2cc(F)ccc2o1
InChIInChI=1S/C16H13F3O3/c17-10-2-4-14-11(5-10)13(21)6-15(22-14)12(20)3-1-9-7-16(18,19)8-9/h2,4-6,9H,1,3,7-8H2
InChIKeyVWOOHTLIPPCBFY-UHFFFAOYSA-N
XLogP3.94
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one?
The IUPAC name of 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one (CID 161419791) is 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one.
What is the SMILES notation for 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one?
The canonical SMILES for 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one is O=C(CCC1CC(F)(F)C1)c1cc(=O)c2cc(F)ccc2o1.
What is the InChIKey of 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one?
The InChIKey is VWOOHTLIPPCBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c17-10-2-4-14-11(5-10)13(21)6-15(22-14)12(20)3-1-9-7-16(18,19)8-9/h2,4-6,9H,1,3,7-8H2.
What are the key properties of 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one?
2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one has a molecular weight of 310.27 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluorocyclobutyl)propanoyl]-6-fluorochromen-4-one is sourced from PubChem (CID 161419791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).