6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C20H17Cl3F3N — CID 89306470

IUPAC6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESNC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H17Cl3F3N/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/h4-10,15,18H,1-3,27H2/b7-5+
InChIKeyOBQKBTGZRPOPOU-FNORWQNLSA-N
MW434.72 g/mol
LogP7.34
Rot. Bonds3

About 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine

6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 89306470) has the molecular formula C20H17Cl3F3N and a molecular weight of 434.72 g/mol. Its IUPAC name is 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID89306470
Molecular FormulaC20H17Cl3F3N
Molecular Weight434.72 g/mol
Exact Mass433.04
IUPAC Name6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESNC1CCCc2cc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C20H17Cl3F3N/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/h4-10,15,18H,1-3,27H2/b7-5+
InChIKeyOBQKBTGZRPOPOU-FNORWQNLSA-N
XLogP7.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 89306470) is 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine is NC1CCCc2cc(/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]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is OBQKBTGZRPOPOU-FNORWQNLSA-N. The full InChI is InChI=1S/C20H17Cl3F3N/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/h4-10,15,18H,1-3,27H2/b7-5+.
What are the key properties of 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 434.72 g/mol, XLogP of 7.34, 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]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 89306470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).