4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid

C16H10ClF5O5 — CID 175011957

IUPAC4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
SMILES[2H]C([2H])([2H])Oc1c(OCc2cc(Cl)cc(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H10ClF5O5/c1-25-14-11(3-2-10(13(14)19)27-16(20,21)22)26-6-7-4-8(17)5-9(18)12(7)15(23)24/h2-5H,6H2,1H3,(H,23,24)/i1D3
InChIKeyLONPPEIYWVUSPT-FIBGUPNXSA-N
MW415.71 g/mol
LogP4.80
Rot. Bonds7

About 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid

4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid (PubChem CID 175011957) has the molecular formula C16H10ClF5O5 and a molecular weight of 415.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
PubChem CID175011957
Molecular FormulaC16H10ClF5O5
Molecular Weight415.71 g/mol
Exact Mass415.03
IUPAC Name4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
SMILES[2H]C([2H])([2H])Oc1c(OCc2cc(Cl)cc(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H10ClF5O5/c1-25-14-11(3-2-10(13(14)19)27-16(20,21)22)26-6-7-4-8(17)5-9(18)12(7)15(23)24/h2-5H,6H2,1H3,(H,23,24)/i1D3
InChIKeyLONPPEIYWVUSPT-FIBGUPNXSA-N
XLogP4.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid (CID 175011957) is 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid is [2H]C([2H])([2H])Oc1c(OCc2cc(Cl)cc(F)c2C(=O)O)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is LONPPEIYWVUSPT-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H10ClF5O5/c1-25-14-11(3-2-10(13(14)19)27-16(20,21)22)26-6-7-4-8(17)5-9(18)12(7)15(23)24/h2-5H,6H2,1H3,(H,23,24)/i1D3.
What are the key properties of 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 415.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 175011957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).