3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

C22H12F4O3S — CID 54582932

IUPAC3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1F
InChIInChI=1S/C22H12F4O3S/c23-20-18(21(27)28)10-15-9-13(3-6-17(15)19(20)14-7-8-30-11-14)12-1-4-16(5-2-12)29-22(24,25)26/h1-11H,(H,27,28)
InChIKeyUCVZALDHMMNEQF-UHFFFAOYSA-N
MW432.39 g/mol
LogP6.97
Rot. Bonds4

About 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid

3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 54582932) has the molecular formula C22H12F4O3S and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID54582932
Molecular FormulaC22H12F4O3S
Molecular Weight432.39 g/mol
Exact Mass432.04
IUPAC Name3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1F
InChIInChI=1S/C22H12F4O3S/c23-20-18(21(27)28)10-15-9-13(3-6-17(15)19(20)14-7-8-30-11-14)12-1-4-16(5-2-12)29-22(24,25)26/h1-11H,(H,27,28)
InChIKeyUCVZALDHMMNEQF-UHFFFAOYSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
4-([(5,5-Dimethyl-5,6-dihydro-8-(2-thienyl)-naphthalen-2-yl)carbonyl]oxy]-benzoic acid
CID 9953061
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-Hydroxy-4-(thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 54584879
4-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 54584880
4-(4-(Methylsulfonyl)thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 54585842
3-Thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035472
4-[3E-(2-Methoxy-5-thiophen-2-yl-phenyl)-acryloyl]-benzoic acid
CID 10150282
4-[5-(2,2-Difluoro-1-hydroxyethyl)-3-thienyl]-7-[4-(trifluoromethyl)phenyl]-2-naphthoic acid
CID 42630686
4-Thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630689

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid (CID 54582932) is 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1F.
What is the InChIKey of 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is UCVZALDHMMNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4O3S/c23-20-18(21(27)28)10-15-9-13(3-6-17(15)19(20)14-7-8-30-11-14)12-1-4-16(5-2-12)29-22(24,25)26/h1-11H,(H,27,28).
What are the key properties of 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid?
3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 432.39 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-thiophen-3-yl-7-[4-(trifluoromethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 54582932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).