4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide

C18H14Cl2F3NO3 — CID 68612341

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14Cl2F3NO3/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26)
InChIKeyDCKXORSFGXEUSL-UHFFFAOYSA-N
MW420.21 g/mol
LogP4.42
Rot. Bonds5

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide (PubChem CID 68612341) has the molecular formula C18H14Cl2F3NO3 and a molecular weight of 420.21 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
PubChem CID68612341
Molecular FormulaC18H14Cl2F3NO3
Molecular Weight420.21 g/mol
Exact Mass419.03
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H14Cl2F3NO3/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26)
InChIKeyDCKXORSFGXEUSL-UHFFFAOYSA-N
XLogP4.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide (CID 68612341) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide is Cc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
The InChIKey is DCKXORSFGXEUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO3/c1-9-4-10(2-3-14(9)16(24)26)15(25)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11/h2-7,27H,8H2,1H3,(H2,24,26).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide has a molecular weight of 420.21 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzamide is sourced from PubChem (CID 68612341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).