6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine

C20H15Cl3F3N — CID 134216632

IUPAC6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine
SMILES[H]/N=C1\CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H15Cl3F3N/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27/h4-10,15,27H,1-3H2/b7-5+,27-18+
InChIKeyAVQDPXHGJOSCTI-ZFTYUBMFSA-N
MW432.70 g/mol
LogP7.71
Rot. Bonds3

About 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine

6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine (PubChem CID 134216632) has the molecular formula C20H15Cl3F3N and a molecular weight of 432.70 g/mol. Its IUPAC name is 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine.

Molecular Properties

Compound Name6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine
PubChem CID134216632
Molecular FormulaC20H15Cl3F3N
Molecular Weight432.70 g/mol
Exact Mass431.02
IUPAC Name6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine
SMILES[H]/N=C1\CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H15Cl3F3N/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27/h4-10,15,27H,1-3H2/b7-5+,27-18+
InChIKeyAVQDPXHGJOSCTI-ZFTYUBMFSA-N
XLogP7.71
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine?
The IUPAC name of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine (CID 134216632) is 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine.
What is the SMILES notation for 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine?
The canonical SMILES for 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine is [H]/N=C1\CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine?
The InChIKey is AVQDPXHGJOSCTI-ZFTYUBMFSA-N. The full InChI is InChI=1S/C20H15Cl3F3N/c21-16-9-13(10-17(22)19(16)23)15(20(24,25)26)7-5-11-4-6-14-12(8-11)2-1-3-18(14)27/h4-10,15,27H,1-3H2/b7-5+,27-18+.
What are the key properties of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine?
6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine has a molecular weight of 432.70 g/mol, XLogP of 7.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-3,4-dihydro-2H-naphthalen-1-imine is sourced from PubChem (CID 134216632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).