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

C23H21ClF7N — CID 134222009

IUPAC5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
SMILESCc1cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C23H21ClF7N/c1-13-10-16(12-19(24)21(13)25)18(23(29,30)31)6-3-14-2-5-17-15(11-14)4-7-20(17)32-9-8-22(26,27)28/h2-3,5-6,10-12,18,20,32H,4,7-9H2,1H3/b6-3+
InChIKeyYEEHIPKKLSFWGY-ZZXKWVIFSA-N
MW479.87 g/mol
LogP7.68
Rot. Bonds6

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

5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 134222009) has the molecular formula C23H21ClF7N and a molecular weight of 479.87 g/mol. Its IUPAC name is 5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID134222009
Molecular FormulaC23H21ClF7N
Molecular Weight479.87 g/mol
Exact Mass479.13
IUPAC Name5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
SMILESCc1cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C23H21ClF7N/c1-13-10-16(12-19(24)21(13)25)18(23(29,30)31)6-3-14-2-5-17-15(11-14)4-7-20(17)32-9-8-22(26,27)28/h2-3,5-6,10-12,18,20,32H,4,7-9H2,1H3/b6-3+
InChIKeyYEEHIPKKLSFWGY-ZZXKWVIFSA-N
XLogP7.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine (CID 134222009) is 5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine is Cc1cc(C(/C=C/c2ccc3c(c2)CCC3NCCC(F)(F)F)C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of 5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is YEEHIPKKLSFWGY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H21ClF7N/c1-13-10-16(12-19(24)21(13)25)18(23(29,30)31)6-3-14-2-5-17-15(11-14)4-7-20(17)32-9-8-22(26,27)28/h2-3,5-6,10-12,18,20,32H,4,7-9H2,1H3/b6-3+.
What are the key properties of 5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine?
5-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 479.87 g/mol, XLogP of 7.68, 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-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 134222009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).