N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine

C22H22Cl3F3N2 — CID 123202683

IUPACN-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine
SMILESCCNCNC1CCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H22Cl3F3N2/c1-2-29-12-30-20-8-5-14-9-13(3-6-16(14)20)4-7-17(22(26,27)28)15-10-18(23)21(25)19(24)11-15/h3-4,6-7,9-11,17,20,29-30H,2,5,8,12H2,1H3
InChIKeyZJMNNFMOYCGNAS-UHFFFAOYSA-N
MW477.79 g/mol
LogP7.15
Rot. Bonds7

About N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine

N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine (PubChem CID 123202683) has the molecular formula C22H22Cl3F3N2 and a molecular weight of 477.79 g/mol. Its IUPAC name is N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine.

Molecular Properties

Compound NameN-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine
PubChem CID123202683
Molecular FormulaC22H22Cl3F3N2
Molecular Weight477.79 g/mol
Exact Mass476.08
IUPAC NameN-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine
SMILESCCNCNC1CCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H22Cl3F3N2/c1-2-29-12-30-20-8-5-14-9-13(3-6-16(14)20)4-7-17(22(26,27)28)15-10-18(23)21(25)19(24)11-15/h3-4,6-7,9-11,17,20,29-30H,2,5,8,12H2,1H3
InChIKeyZJMNNFMOYCGNAS-UHFFFAOYSA-N
XLogP7.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine with MolForge

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Related Compounds

Indatraline
CID 126280
Indatraline hydrochloride
CID 10314472
[3-(3,4-Dichloro-phenyl)-indan-1-yl]-methyl-amine
CID 3703
3-(3,4-Dichlorophenyl)-2,3-dihydro-N-methyl-1H-inden-1-amine hydrochloride
CID 3020938
3-(3,4-dichlorophenyl)-N-propyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 13543888
3-(3,4-dichlorophenyl)-6-fluoro-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260284
3-(3,4-dichlorophenyl)-N-ethyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260288
[3-(3,4-Dichloro-phenyl)-indan-1-yl]-dimethyl-amine;chloride
CID 20055336
tert-Butyl-[3-(3,4-dichloro-phenyl)-indan-1-yl]-methyl-amine;chloride
CID 10520686
(-)-trans-[3-(3,4-Dichloro-phenyl)-indan-1-yl]-dimethyl-amine;chloride
CID 10591764
(1S,3S)-N-tert-butyl-3-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 10688125
(1S,3S)-3-(3,4-dichlorophenyl)-N-propan-2-yl-2,3-dihydro-1H-inden-1-amine
CID 10734429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine?
The IUPAC name of N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine (CID 123202683) is N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine.
What is the SMILES notation for N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine?
The canonical SMILES for N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine is CCNCNC1CCc2cc(C=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine?
The InChIKey is ZJMNNFMOYCGNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3F3N2/c1-2-29-12-30-20-8-5-14-9-13(3-6-16(14)20)4-7-17(22(26,27)28)15-10-18(23)21(25)19(24)11-15/h3-4,6-7,9-11,17,20,29-30H,2,5,8,12H2,1H3.
What are the key properties of N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine?
N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine has a molecular weight of 477.79 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2,3-dihydro-1H-inden-1-yl]methanediamine is sourced from PubChem (CID 123202683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).