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

C19H15ClF4O2 — CID 134221807

IUPAC4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C19H15ClF4O2/c1-10-7-12(3-5-14(10)18(25)26)4-6-15(19(22,23)24)13-8-11(2)17(21)16(20)9-13/h3-9,15H,1-2H3,(H,25,26)/b6-4+
InChIKeyJDCNGCBHJRXZPA-GQCTYLIASA-N
MW386.77 g/mol
LogP6.15
Rot. Bonds4

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

4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (PubChem CID 134221807) has the molecular formula C19H15ClF4O2 and a molecular weight of 386.77 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
PubChem CID134221807
Molecular FormulaC19H15ClF4O2
Molecular Weight386.77 g/mol
Exact Mass386.07
IUPAC Name4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
SMILESCc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C19H15ClF4O2/c1-10-7-12(3-5-14(10)18(25)26)4-6-15(19(22,23)24)13-8-11(2)17(21)16(20)9-13/h3-9,15H,1-2H3,(H,25,26)/b6-4+
InChIKeyJDCNGCBHJRXZPA-GQCTYLIASA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.77
LogP ≤ 56.15
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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid (CID 134221807) is 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is Cc1cc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
The InChIKey is JDCNGCBHJRXZPA-GQCTYLIASA-N. The full InChI is InChI=1S/C19H15ClF4O2/c1-10-7-12(3-5-14(10)18(25)26)4-6-15(19(22,23)24)13-8-11(2)17(21)16(20)9-13/h3-9,15H,1-2H3,(H,25,26)/b6-4+.
What are the key properties of 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid?
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid has a molecular weight of 386.77 g/mol, XLogP of 6.15, 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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid is sourced from PubChem (CID 134221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).