4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide

C18H12Cl2F3NO2 — CID 66738433

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3,(H2,24,26)
InChIKeyNTKPADSMPAMOOQ-UHFFFAOYSA-N
MW402.20 g/mol
LogP5.23
Rot. Bonds4

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide (PubChem CID 66738433) has the molecular formula C18H12Cl2F3NO2 and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide
PubChem CID66738433
Molecular FormulaC18H12Cl2F3NO2
Molecular Weight402.20 g/mol
Exact Mass401.02
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide
SMILESCc1cc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3,(H2,24,26)
InChIKeyNTKPADSMPAMOOQ-UHFFFAOYSA-N
XLogP5.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide (CID 66738433) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide is Cc1cc(C(=O)C=C(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-trifluorobut-2-enoyl]-2-methylbenzamide?
The InChIKey is NTKPADSMPAMOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO2/c1-9-4-10(2-3-14(9)17(24)26)16(25)8-15(18(21,22)23)11-5-12(19)7-13(20)6-11/h2-8H,1H3,(H2,24,26).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide has a molecular weight of 402.20 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzamide is sourced from PubChem (CID 66738433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).