N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide

C19H16Cl2F3NO — CID 71144711

IUPACN-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CC=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3NO/c1-12(26)25-11-14-4-2-13(3-5-14)6-7-18(19(22,23)24)15-8-16(20)10-17(21)9-15/h2-5,7-10H,6,11H2,1H3,(H,25,26)
InChIKeyOHAFBFOWYNMMKK-UHFFFAOYSA-N
MW402.24 g/mol
LogP5.82
Rot. Bonds5

About N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide

N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide (PubChem CID 71144711) has the molecular formula C19H16Cl2F3NO and a molecular weight of 402.24 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
PubChem CID71144711
Molecular FormulaC19H16Cl2F3NO
Molecular Weight402.24 g/mol
Exact Mass401.06
IUPAC NameN-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CC=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C19H16Cl2F3NO/c1-12(26)25-11-14-4-2-13(3-5-14)6-7-18(19(22,23)24)15-8-16(20)10-17(21)9-15/h2-5,7-10H,6,11H2,1H3,(H,25,26)
InChIKeyOHAFBFOWYNMMKK-UHFFFAOYSA-N
XLogP5.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.24
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide (CID 71144711) is N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(CC=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide?
The InChIKey is OHAFBFOWYNMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO/c1-12(26)25-11-14-4-2-13(3-5-14)6-7-18(19(22,23)24)15-8-16(20)10-17(21)9-15/h2-5,7-10H,6,11H2,1H3,(H,25,26).
What are the key properties of N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide?
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide has a molecular weight of 402.24 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide is sourced from PubChem (CID 71144711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).