5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

C6H2ClFO2 — CID 141421200

IUPAC5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESOc1cc2c(c(Cl)c1F)O2
InChIInChI=1S/C6H2ClFO2/c7-4-5(8)2(9)1-3-6(4)10-3/h1,9H
InChIKeyRYOBRKQODXQALX-UHFFFAOYSA-N
MW160.53 g/mol
LogP2.29
Rot. Bonds

About 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (PubChem CID 141421200) has the molecular formula C6H2ClFO2 and a molecular weight of 160.53 g/mol. Its IUPAC name is 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
PubChem CID141421200
Molecular FormulaC6H2ClFO2
Molecular Weight160.53 g/mol
Exact Mass159.97
IUPAC Name5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESOc1cc2c(c(Cl)c1F)O2
InChIInChI=1S/C6H2ClFO2/c7-4-5(8)2(9)1-3-6(4)10-3/h1,9H
InChIKeyRYOBRKQODXQALX-UHFFFAOYSA-N
XLogP2.29
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 84651989
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CID 84779943
2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-ol
CID 134180701
1,3,4,6-tetrachloro-2-fluorodibenzo-p-dioxin
CID 67418220
6-fluoro-7-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 117280329
6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 117284926
2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol
CID 140991101
4-(1-aminoethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84778822
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
2,4,5-trichloro-3-(2,3,5,6-tetrafluorophenoxy)phenol
CID 57289422
4-(5-amino-1,2-oxazol-3-yl)-2-chloro-3,5-difluorophenol
CID 137011591

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The IUPAC name of 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (CID 141421200) is 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.
What is the SMILES notation for 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The canonical SMILES for 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is Oc1cc2c(c(Cl)c1F)O2.
What is the InChIKey of 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The InChIKey is RYOBRKQODXQALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClFO2/c7-4-5(8)2(9)1-3-6(4)10-3/h1,9H.
What are the key properties of 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol has a molecular weight of 160.53 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is sourced from PubChem (CID 141421200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).