1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran

C20H18ClF3O2 — CID 25268088

IUPAC1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran
SMILESCOc1ccc(C23CCCC(F)(F)CC2Oc2cccc(Cl)c23)cc1F
InChIInChI=1S/C20H18ClF3O2/c1-25-15-7-6-12(10-14(15)22)20-9-3-8-19(23,24)11-17(20)26-16-5-2-4-13(21)18(16)20/h2,4-7,10,17H,3,8-9,11H2,1H3
InChIKeyHSKXYFORQODJJN-UHFFFAOYSA-N
MW382.81 g/mol
LogP5.74
Rot. Bonds2

About 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran

1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran (PubChem CID 25268088) has the molecular formula C20H18ClF3O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran.

Molecular Properties

Compound Name1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran
PubChem CID25268088
Molecular FormulaC20H18ClF3O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran
SMILESCOc1ccc(C23CCCC(F)(F)CC2Oc2cccc(Cl)c23)cc1F
InChIInChI=1S/C20H18ClF3O2/c1-25-15-7-6-12(10-14(15)22)20-9-3-8-19(23,24)11-17(20)26-16-5-2-4-13(21)18(16)20/h2,4-7,10,17H,3,8-9,11H2,1H3
InChIKeyHSKXYFORQODJJN-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.81
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran?
The IUPAC name of 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran (CID 25268088) is 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran.
What is the SMILES notation for 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran?
The canonical SMILES for 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran is COc1ccc(C23CCCC(F)(F)CC2Oc2cccc(Cl)c23)cc1F.
What is the InChIKey of 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran?
The InChIKey is HSKXYFORQODJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O2/c1-25-15-7-6-12(10-14(15)22)20-9-3-8-19(23,24)11-17(20)26-16-5-2-4-13(21)18(16)20/h2,4-7,10,17H,3,8-9,11H2,1H3.
What are the key properties of 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran?
1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran has a molecular weight of 382.81 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7,7-difluoro-10a-(3-fluoro-4-methoxyphenyl)-6,8,9,10-tetrahydro-5aH-cyclohepta[b][1]benzofuran is sourced from PubChem (CID 25268088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).