5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine

C16H14BrClFN — CID 62539244

IUPAC5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESFc1ccc(CNC2CCc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C16H14BrClFN/c17-12-3-4-13-11(8-12)2-6-16(13)20-9-10-1-5-15(19)14(18)7-10/h1,3-5,7-8,16,20H,2,6,9H2
InChIKeyDIDKSQCGCXOOLN-UHFFFAOYSA-N
MW354.65 g/mol
LogP5.02
Rot. Bonds3

About 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine

5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 62539244) has the molecular formula C16H14BrClFN and a molecular weight of 354.65 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID62539244
Molecular FormulaC16H14BrClFN
Molecular Weight354.65 g/mol
Exact Mass353.00
IUPAC Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESFc1ccc(CNC2CCc3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C16H14BrClFN/c17-12-3-4-13-11(8-12)2-6-16(13)20-9-10-1-5-15(19)14(18)7-10/h1,3-5,7-8,16,20H,2,6,9H2
InChIKeyDIDKSQCGCXOOLN-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)piperidin-4-amine
CID 166634331
5-bromo-4-fluoro-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 58613958
5-bromo-N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 61520517
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine
CID 155181034
5-bromo-N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 176624219
3-(3-chloro-4-fluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 13543820
(1S,3R)-3-(3-chloro-4-fluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 13543822
(1R)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645128
(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645130
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645431
(1S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645433
(1R)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649069

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 62539244) is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine is Fc1ccc(CNC2CCc3cc(Br)ccc32)cc1Cl.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is DIDKSQCGCXOOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN/c17-12-3-4-13-11(8-12)2-6-16(13)20-9-10-1-5-15(19)14(18)7-10/h1,3-5,7-8,16,20H,2,6,9H2.
What are the key properties of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine?
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 354.65 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 62539244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).