2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one

C17H15F3O4 — CID 158087900

IUPAC2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(=O)c2cc(F)cc(O)c2o1
InChIInChI=1S/C17H15F3O4/c18-10-5-11-12(21)7-15(24-16(11)14(23)6-10)13(22)4-9-2-1-3-17(19,20)8-9/h5-7,9,23H,1-4,8H2
InChIKeyFNSUSSGLGGTUAV-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.04
Rot. Bonds3

About 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one

2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one (PubChem CID 158087900) has the molecular formula C17H15F3O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one.

Molecular Properties

Compound Name2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one
PubChem CID158087900
Molecular FormulaC17H15F3O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(=O)c2cc(F)cc(O)c2o1
InChIInChI=1S/C17H15F3O4/c18-10-5-11-12(21)7-15(24-16(11)14(23)6-10)13(22)4-9-2-1-3-17(19,20)8-9/h5-7,9,23H,1-4,8H2
InChIKeyFNSUSSGLGGTUAV-UHFFFAOYSA-N
XLogP4.04
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one?
The IUPAC name of 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one (CID 158087900) is 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one.
What is the SMILES notation for 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one?
The canonical SMILES for 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one is O=C(CC1CCCC(F)(F)C1)c1cc(=O)c2cc(F)cc(O)c2o1.
What is the InChIKey of 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one?
The InChIKey is FNSUSSGLGGTUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4/c18-10-5-11-12(21)7-15(24-16(11)14(23)6-10)13(22)4-9-2-1-3-17(19,20)8-9/h5-7,9,23H,1-4,8H2.
What are the key properties of 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one?
2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one has a molecular weight of 340.30 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorocyclohexyl)acetyl]-6-fluoro-8-hydroxychromen-4-one is sourced from PubChem (CID 158087900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).