4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid

C18H13Br2F3O2 — CID 90216478

IUPAC4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C18H13Br2F3O2/c1-10-6-11(2-4-15(10)17(24)25)3-5-16(18(21,22)23)12-7-13(19)9-14(20)8-12/h2-9,16H,1H3,(H,24,25)/b5-3+
InChIKeyDYIVLZYHAWJLBE-HWKANZROSA-N
MW478.10 g/mol
LogP6.58
Rot. Bonds4

About 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid

4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (PubChem CID 90216478) has the molecular formula C18H13Br2F3O2 and a molecular weight of 478.10 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
PubChem CID90216478
Molecular FormulaC18H13Br2F3O2
Molecular Weight478.10 g/mol
Exact Mass475.92
IUPAC Name4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C18H13Br2F3O2/c1-10-6-11(2-4-15(10)17(24)25)3-5-16(18(21,22)23)12-7-13(19)9-14(20)8-12/h2-9,16H,1H3,(H,24,25)/b5-3+
InChIKeyDYIVLZYHAWJLBE-HWKANZROSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.10
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (CID 90216478) is 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is Cc1cc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The InChIKey is DYIVLZYHAWJLBE-HWKANZROSA-N. The full InChI is InChI=1S/C18H13Br2F3O2/c1-10-6-11(2-4-15(10)17(24)25)3-5-16(18(21,22)23)12-7-13(19)9-14(20)8-12/h2-9,16H,1H3,(H,24,25)/b5-3+.
What are the key properties of 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid has a molecular weight of 478.10 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is sourced from PubChem (CID 90216478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).