5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine

C22H21Cl2F4N — CID 89308680

IUPAC5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine
SMILESCCCNC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H21Cl2F4N/c1-2-9-29-20-8-5-14-10-13(3-6-16(14)20)4-7-17(22(26,27)28)15-11-18(23)21(25)19(24)12-15/h3-4,6-7,10-12,17,20,29H,2,5,8-9H2,1H3/b7-4+
InChIKeyBIDAXROSZCPZHJ-QPJJXVBHSA-N
MW446.32 g/mol
LogP7.48
Rot. Bonds6

About 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine

5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 89308680) has the molecular formula C22H21Cl2F4N and a molecular weight of 446.32 g/mol. Its IUPAC name is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine
PubChem CID89308680
Molecular FormulaC22H21Cl2F4N
Molecular Weight446.32 g/mol
Exact Mass445.10
IUPAC Name5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine
SMILESCCCNC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H21Cl2F4N/c1-2-9-29-20-8-5-14-10-13(3-6-16(14)20)4-7-17(22(26,27)28)15-11-18(23)21(25)19(24)12-15/h3-4,6-7,10-12,17,20,29H,2,5,8-9H2,1H3/b7-4+
InChIKeyBIDAXROSZCPZHJ-QPJJXVBHSA-N
XLogP7.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 57.48
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 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine (CID 89308680) is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine is CCCNC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is BIDAXROSZCPZHJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H21Cl2F4N/c1-2-9-29-20-8-5-14-10-13(3-6-16(14)20)4-7-17(22(26,27)28)15-11-18(23)21(25)19(24)12-15/h3-4,6-7,10-12,17,20,29H,2,5,8-9H2,1H3/b7-4+.
What are the key properties of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine?
5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 446.32 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-propyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 89308680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).