3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C19H16F4O4 — CID 134155480

IUPAC3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1
InChIInChI=1S/C19H16F4O4/c20-16-6-4-14(27-19(21,22)23)10-15(16)11-2-7-17-12(9-11)1-3-13(26-17)5-8-18(24)25/h2,4,6-7,9-10,13H,1,3,5,8H2,(H,24,25)/t13-/m1/s1
InChIKeyKQNFDFQXGLAIFE-CYBMUJFWSA-N
MW384.33 g/mol
LogP4.95
Rot. Bonds5

About 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134155480) has the molecular formula C19H16F4O4 and a molecular weight of 384.33 g/mol. Its IUPAC name is 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134155480
Molecular FormulaC19H16F4O4
Molecular Weight384.33 g/mol
Exact Mass384.10
IUPAC Name3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1
InChIInChI=1S/C19H16F4O4/c20-16-6-4-14(27-19(21,22)23)10-15(16)11-2-7-17-12(9-11)1-3-13(26-17)5-8-18(24)25/h2,4,6-7,9-10,13H,1,3,5,8H2,(H,24,25)/t13-/m1/s1
InChIKeyKQNFDFQXGLAIFE-CYBMUJFWSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134155480) is 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1.
What is the InChIKey of 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is KQNFDFQXGLAIFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16F4O4/c20-16-6-4-14(27-19(21,22)23)10-15(16)11-2-7-17-12(9-11)1-3-13(26-17)5-8-18(24)25/h2,4,6-7,9-10,13H,1,3,5,8H2,(H,24,25)/t13-/m1/s1.
What are the key properties of 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 384.33 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-[2-fluoro-5-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134155480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).