[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

C12H8ClF3O5 — CID 70003025

IUPAC[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESO=C(O)OC1=Cc2cc(Cl)cc(CO)c2OC1C(F)(F)F
InChIInChI=1S/C12H8ClF3O5/c13-7-1-5-3-8(20-11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17/h1-3,10,17H,4H2,(H,18,19)
InChIKeyBRCXEXJMLLWKBR-UHFFFAOYSA-N
MW324.64 g/mol
LogP3.19
Rot. Bonds2

About [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (PubChem CID 70003025) has the molecular formula C12H8ClF3O5 and a molecular weight of 324.64 g/mol. Its IUPAC name is [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
PubChem CID70003025
Molecular FormulaC12H8ClF3O5
Molecular Weight324.64 g/mol
Exact Mass324.00
IUPAC Name[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESO=C(O)OC1=Cc2cc(Cl)cc(CO)c2OC1C(F)(F)F
InChIInChI=1S/C12H8ClF3O5/c13-7-1-5-3-8(20-11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17/h1-3,10,17H,4H2,(H,18,19)
InChIKeyBRCXEXJMLLWKBR-UHFFFAOYSA-N
XLogP3.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (CID 70003025) is [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is O=C(O)OC1=Cc2cc(Cl)cc(CO)c2OC1C(F)(F)F.
What is the InChIKey of [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The InChIKey is BRCXEXJMLLWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3O5/c13-7-1-5-3-8(20-11(18)19)10(12(14,15)16)21-9(5)6(2-7)4-17/h1-3,10,17H,4H2,(H,18,19).
What are the key properties of [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
[6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate has a molecular weight of 324.64 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-8-(hydroxymethyl)-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is sourced from PubChem (CID 70003025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).