4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine

C18H16BrClF3N — CID 118349269

IUPAC4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C1CCc2c(Br)cccc21
InChIInChI=1S/C18H16BrClF3N/c1-2-24(11-6-8-16(20)14(10-11)18(21,22)23)17-9-7-12-13(17)4-3-5-15(12)19/h3-6,8,10,17H,2,7,9H2,1H3
InChIKeyHUKHNJYNAHMCDI-UHFFFAOYSA-N
MW418.68 g/mol
LogP6.64
Rot. Bonds3

About 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine

4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 118349269) has the molecular formula C18H16BrClF3N and a molecular weight of 418.68 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine
PubChem CID118349269
Molecular FormulaC18H16BrClF3N
Molecular Weight418.68 g/mol
Exact Mass417.01
IUPAC Name4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine
SMILESCCN(c1ccc(Cl)c(C(F)(F)F)c1)C1CCc2c(Br)cccc21
InChIInChI=1S/C18H16BrClF3N/c1-2-24(11-6-8-16(20)14(10-11)18(21,22)23)17-9-7-12-13(17)4-3-5-15(12)19/h3-6,8,10,17H,2,7,9H2,1H3
InChIKeyHUKHNJYNAHMCDI-UHFFFAOYSA-N
XLogP6.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine (CID 118349269) is 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine is CCN(c1ccc(Cl)c(C(F)(F)F)c1)C1CCc2c(Br)cccc21.
What is the InChIKey of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HUKHNJYNAHMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3N/c1-2-24(11-6-8-16(20)14(10-11)18(21,22)23)17-9-7-12-13(17)4-3-5-15(12)19/h3-6,8,10,17H,2,7,9H2,1H3.
What are the key properties of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine?
4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 418.68 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 118349269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).