4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline

C19H13Cl2F4N — CID 147994304

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline
SMILESC#Cc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1NC
InChIInChI=1S/C19H13Cl2F4N/c1-3-12-8-11(5-7-17(12)26-2)4-6-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h1,4-10,14,26H,2H3/b6-4+
InChIKeyIVRSKAYSVXVTKB-GQCTYLIASA-N
MW402.22 g/mol
LogP6.51
Rot. Bonds4

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline (PubChem CID 147994304) has the molecular formula C19H13Cl2F4N and a molecular weight of 402.22 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline
PubChem CID147994304
Molecular FormulaC19H13Cl2F4N
Molecular Weight402.22 g/mol
Exact Mass401.04
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline
SMILESC#Cc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1NC
InChIInChI=1S/C19H13Cl2F4N/c1-3-12-8-11(5-7-17(12)26-2)4-6-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h1,4-10,14,26H,2H3/b6-4+
InChIKeyIVRSKAYSVXVTKB-GQCTYLIASA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.22
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-fluoro-5-[(E)-1,1,1-trifluoro-4-(3-methylsulfanylphenyl)but-3-en-2-yl]benzene
CID 141407832
5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-1-methyl-2,3-dihydroindole
CID 138701824
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-[(1-methylaziridin-1-ium-1-yl)methyl]aniline
CID 163611037
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
2-[[4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-fluorophenyl]methyl]isoindole-1,3-dione
CID 123557007
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
2-amino-1-[5-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]indol-1-yl]ethanone
CID 123831405

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline (CID 147994304) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline is C#Cc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1NC.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline?
The InChIKey is IVRSKAYSVXVTKB-GQCTYLIASA-N. The full InChI is InChI=1S/C19H13Cl2F4N/c1-3-12-8-11(5-7-17(12)26-2)4-6-14(19(23,24)25)13-9-15(20)18(22)16(21)10-13/h1,4-10,14,26H,2H3/b6-4+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline has a molecular weight of 402.22 g/mol, XLogP of 6.51, 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-ethynyl-N-methylaniline is sourced from PubChem (CID 147994304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).