8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C14H10F6O4 — CID 71509483

IUPAC8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])c1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H10F6O4/c1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h3-5,11H,2H2,1H3,(H,21,22)/i1D3,2D2
InChIKeyDNSZVRYSOQVHKS-ZBJDZAJPSA-N
MW361.25 g/mol
LogP3.94
Rot. Bonds4

About 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 71509483) has the molecular formula C14H10F6O4 and a molecular weight of 361.25 g/mol. Its IUPAC name is 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID71509483
Molecular FormulaC14H10F6O4
Molecular Weight361.25 g/mol
Exact Mass361.08
IUPAC Name8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])c1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H10F6O4/c1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h3-5,11H,2H2,1H3,(H,21,22)/i1D3,2D2
InChIKeyDNSZVRYSOQVHKS-ZBJDZAJPSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 71509483) is 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])c1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DNSZVRYSOQVHKS-ZBJDZAJPSA-N. The full InChI is InChI=1S/C14H10F6O4/c1-2-6-3-8(24-14(18,19)20)4-7-5-9(12(21)22)11(13(15,16)17)23-10(6)7/h3-5,11H,2H2,1H3,(H,21,22)/i1D3,2D2.
What are the key properties of 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 361.25 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 71509483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).