2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol

C18H16BrFO2 — CID 135031627

IUPAC2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
SMILESC=CC(C)(C)C1(O)c2ccccc2Oc2ccc(Br)c(F)c21
InChIInChI=1S/C18H16BrFO2/c1-4-17(2,3)18(21)11-7-5-6-8-13(11)22-14-10-9-12(19)16(20)15(14)18/h4-10,21H,1H2,2-3H3
InChIKeyAUQVLKWFQVFHJX-UHFFFAOYSA-N
MW363.23 g/mol
LogP5.14
Rot. Bonds2

About 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol

2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol (PubChem CID 135031627) has the molecular formula C18H16BrFO2 and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol.

Molecular Properties

Compound Name2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
PubChem CID135031627
Molecular FormulaC18H16BrFO2
Molecular Weight363.23 g/mol
Exact Mass362.03
IUPAC Name2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
SMILESC=CC(C)(C)C1(O)c2ccccc2Oc2ccc(Br)c(F)c21
InChIInChI=1S/C18H16BrFO2/c1-4-17(2,3)18(21)11-7-5-6-8-13(11)22-14-10-9-12(19)16(20)15(14)18/h4-10,21H,1H2,2-3H3
InChIKeyAUQVLKWFQVFHJX-UHFFFAOYSA-N
XLogP5.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.23
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The IUPAC name of 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol (CID 135031627) is 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol.
What is the SMILES notation for 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The canonical SMILES for 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol is C=CC(C)(C)C1(O)c2ccccc2Oc2ccc(Br)c(F)c21.
What is the InChIKey of 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The InChIKey is AUQVLKWFQVFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO2/c1-4-17(2,3)18(21)11-7-5-6-8-13(11)22-14-10-9-12(19)16(20)15(14)18/h4-10,21H,1H2,2-3H3.
What are the key properties of 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol has a molecular weight of 363.23 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol is sourced from PubChem (CID 135031627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).