4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

C19H9Cl2F9O2 — CID 135341432

IUPAC4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl2F9O2/c20-13-5-8(3-10(15(13)21)16(23)24)11(18(25,26)27)6-14(22)7-1-2-9(17(31)32)12(4-7)19(28,29)30/h1-6,11,16H,(H,31,32)
InChIKeyTYONWQVGMYIBEW-UHFFFAOYSA-N
MW511.17 g/mol
LogP8.30
Rot. Bonds5

About 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid

4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 135341432) has the molecular formula C19H9Cl2F9O2 and a molecular weight of 511.17 g/mol. Its IUPAC name is 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
PubChem CID135341432
Molecular FormulaC19H9Cl2F9O2
Molecular Weight511.17 g/mol
Exact Mass509.98
IUPAC Name4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl2F9O2/c20-13-5-8(3-10(15(13)21)16(23)24)11(18(25,26)27)6-14(22)7-1-2-9(17(31)32)12(4-7)19(28,29)30/h1-6,11,16H,(H,31,32)
InChIKeyTYONWQVGMYIBEW-UHFFFAOYSA-N
XLogP8.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.17
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid (CID 135341432) is 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is TYONWQVGMYIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F9O2/c20-13-5-8(3-10(15(13)21)16(23)24)11(18(25,26)27)6-14(22)7-1-2-9(17(31)32)12(4-7)19(28,29)30/h1-6,11,16H,(H,31,32).
What are the key properties of 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid?
4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 511.17 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 135341432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).