3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid

C17H13F3O3 — CID 150831778

IUPAC3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1-c1ccccc1C(C(F)(F)F)O2
InChIInChI=1S/C17H13F3O3/c18-17(19,20)16-12-6-2-1-5-11(12)15-10(8-9-14(21)22)4-3-7-13(15)23-16/h1-7,16H,8-9H2,(H,21,22)
InChIKeyKMCSQXDWXXBGRS-UHFFFAOYSA-N
MW322.28 g/mol
LogP4.37
Rot. Bonds3

About 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid

3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid (PubChem CID 150831778) has the molecular formula C17H13F3O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid
PubChem CID150831778
Molecular FormulaC17H13F3O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Name3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c1-c1ccccc1C(C(F)(F)F)O2
InChIInChI=1S/C17H13F3O3/c18-17(19,20)16-12-6-2-1-5-11(12)15-10(8-9-14(21)22)4-3-7-13(15)23-16/h1-7,16H,8-9H2,(H,21,22)
InChIKeyKMCSQXDWXXBGRS-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
2-[1-(2-methoxyethyl)-6H-benzo[c]chromen-6-yl]benzamide
CID 173271039
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
3-[2-(2-sulfanylethyl)phenyl]propanoic acid
CID 130239903
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882
3-[(2R)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
CID 144555068
2-[(2R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 67934495
3-[2-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680238

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid?
The IUPAC name of 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid (CID 150831778) is 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid is O=C(O)CCc1cccc2c1-c1ccccc1C(C(F)(F)F)O2.
What is the InChIKey of 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid?
The InChIKey is KMCSQXDWXXBGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O3/c18-17(19,20)16-12-6-2-1-5-11(12)15-10(8-9-14(21)22)4-3-7-13(15)23-16/h1-7,16H,8-9H2,(H,21,22).
What are the key properties of 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid?
3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid has a molecular weight of 322.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-6H-benzo[c]chromen-1-yl]propanoic acid is sourced from PubChem (CID 150831778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).