methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C22H22F3NO2 — CID 76838843

IUPACmethyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-28-21(27)11-5-16-4-9-19-17(14-16)6-10-20(19)26-13-12-15-2-7-18(8-3-15)22(23,24)25/h2-5,7-9,11,14,20,26H,6,10,12-13H2,1H3
InChIKeyTWNRGYCQDOTYMX-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.71
Rot. Bonds6

About methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838843) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID76838843
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Namemethyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-28-21(27)11-5-16-4-9-19-17(14-16)6-10-20(19)26-13-12-15-2-7-18(8-3-15)22(23,24)25/h2-5,7-9,11,14,20,26H,6,10,12-13H2,1H3
InChIKeyTWNRGYCQDOTYMX-UHFFFAOYSA-N
XLogP4.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E,4R)-4-(benzylamino)-4-(2-fluorophenyl)but-2-enoate
CID 134962946
Methyl(2E)-5-{[4-(trifluoromethyl)benzyl]amino}-5-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 57987371
methyl (E)-3-[1-[2-(4-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613618
methyl (E)-3-[1-[2-(3-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613719
methyl (E)-3-[1-[ethyl-[2-(3-methylphenyl)ethyl]amino]-4-fluoro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613734
methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58613937
methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(4-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614118
methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614126
methyl (E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614300
methyl (E)-3-[1-[2-(2-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614341
methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614343
methyl (E)-3-[1-[2-(3-fluorophenyl)ethyl-(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 58614358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838843) is methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is TWNRGYCQDOTYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-28-21(27)11-5-16-4-9-19-17(14-16)6-10-20(19)26-13-12-15-2-7-18(8-3-15)22(23,24)25/h2-5,7-9,11,14,20,26H,6,10,12-13H2,1H3.
What are the key properties of methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 389.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[4-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).