4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

C25H13F9O4S — CID 54584880

IUPAC4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cscc2C(O)(C(F)(F)F)C(F)(F)F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C25H13F9O4S/c26-23(27,28)22(37,24(29,30)31)20-11-39-10-19(20)18-9-15(21(35)36)8-14-7-13(3-6-17(14)18)12-1-4-16(5-2-12)38-25(32,33)34/h1-11,37H,(H,35,36)
InChIKeyQFWPUZBCALDZQR-UHFFFAOYSA-N
MW580.42 g/mol
LogP8.14
Rot. Bonds5

About 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 54584880) has the molecular formula C25H13F9O4S and a molecular weight of 580.42 g/mol. Its IUPAC name is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID54584880
Molecular FormulaC25H13F9O4S
Molecular Weight580.42 g/mol
Exact Mass580.04
IUPAC Name4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cscc2C(O)(C(F)(F)F)C(F)(F)F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C25H13F9O4S/c26-23(27,28)22(37,24(29,30)31)20-11-39-10-19(20)18-9-15(21(35)36)8-14-7-13(3-6-17(14)18)12-1-4-16(5-2-12)38-25(32,33)34/h1-11,37H,(H,35,36)
InChIKeyQFWPUZBCALDZQR-UHFFFAOYSA-N
XLogP8.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.42
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (CID 54584880) is 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2cscc2C(O)(C(F)(F)F)C(F)(F)F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is QFWPUZBCALDZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F9O4S/c26-23(27,28)22(37,24(29,30)31)20-11-39-10-19(20)18-9-15(21(35)36)8-14-7-13(3-6-17(14)18)12-1-4-16(5-2-12)38-25(32,33)34/h1-11,37H,(H,35,36).
What are the key properties of 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 580.42 g/mol, XLogP of 8.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl]-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54584880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).