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

C22H18Cl2F7N — CID 86675154

IUPAC5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
SMILESFc1c(Cl)cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H18Cl2F7N/c23-17-10-14(11-18(24)20(17)25)16(22(29,30)31)5-2-12-1-4-15-13(9-12)3-6-19(15)32-8-7-21(26,27)28/h1-2,4-5,9-11,16,19,32H,3,6-8H2/b5-2+
InChIKeyRYJRTMOJPDOXAK-GORDUTHDSA-N
MW500.29 g/mol
LogP8.02
Rot. Bonds6

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

5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 86675154) has the molecular formula C22H18Cl2F7N and a molecular weight of 500.29 g/mol. Its IUPAC name is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID86675154
Molecular FormulaC22H18Cl2F7N
Molecular Weight500.29 g/mol
Exact Mass499.07
IUPAC Name5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
SMILESFc1c(Cl)cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H18Cl2F7N/c23-17-10-14(11-18(24)20(17)25)16(22(29,30)31)5-2-12-1-4-15-13(9-12)3-6-19(15)32-8-7-21(26,27)28/h1-2,4-5,9-11,16,19,32H,3,6-8H2/b5-2+
InChIKeyRYJRTMOJPDOXAK-GORDUTHDSA-N
XLogP8.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.29
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

3-(3-chlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260280
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45264363
US10202330, Example 6
CID 89492546
3-(3-chloro-4-fluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260267
3-(3-chloro-4-fluorophenyl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260277
[3-(3-Chloro-phenyl)-indan-1-yl]-methyl-amine; hydrochloride
CID 13543830
3-Chloro-17beta-[N-(3-trifluoromethylphenylmethyl)-amino]estra-1,3,5(10)-triene
CID 15007453
7-chloro-5-(3-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767350
8-chloro-5-[3-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767355
8-chloro-5-(4-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767356
7-chloro-5-(2-fluorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767445
8-chloro-5-[4-(trifluoromethyl)phenyl]-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
CID 22767449

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine (CID 86675154) is 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine is Fc1c(Cl)cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is RYJRTMOJPDOXAK-GORDUTHDSA-N. The full InChI is InChI=1S/C22H18Cl2F7N/c23-17-10-14(11-18(24)20(17)25)16(22(29,30)31)5-2-12-1-4-15-13(9-12)3-6-19(15)32-8-7-21(26,27)28/h1-2,4-5,9-11,16,19,32H,3,6-8H2/b5-2+.
What are the key properties of 5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine?
5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 500.29 g/mol, XLogP of 8.02, 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-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 86675154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).