3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline

C17H16Cl2FN — CID 107572608

IUPAC3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H16Cl2FN/c1-10(12-6-5-11-3-2-4-13(11)7-12)21-14-8-15(18)17(20)16(19)9-14/h5-10,21H,2-4H2,1H3
InChIKeyJGTRALCCAQQYJT-UHFFFAOYSA-N
MW324.23 g/mol
LogP5.79
Rot. Bonds3

About 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline

3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline (PubChem CID 107572608) has the molecular formula C17H16Cl2FN and a molecular weight of 324.23 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
PubChem CID107572608
Molecular FormulaC17H16Cl2FN
Molecular Weight324.23 g/mol
Exact Mass323.06
IUPAC Name3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
SMILESCC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H16Cl2FN/c1-10(12-6-5-11-3-2-4-13(11)7-12)21-14-8-15(18)17(20)16(19)9-14/h5-10,21H,2-4H2,1H3
InChIKeyJGTRALCCAQQYJT-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.23
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,5-dimethylaniline
CID 43100562
2-chloro-4-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]benzonitrile
CID 43347921
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-fluoro-4-methylaniline
CID 43096117
N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 43096931
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]thiophen-3-amine
CID 66352791
2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methylaniline
CID 66254017
4-bromo-2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]aniline
CID 43347187
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-iodoaniline
CID 43124478
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]pyridin-3-amine
CID 43200742
3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline
CID 82860544
5-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-fluoroaniline
CID 43555233

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline (CID 107572608) is 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline is CC(Nc1cc(Cl)c(F)c(Cl)c1)c1ccc2c(c1)CCC2.
What is the InChIKey of 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline?
The InChIKey is JGTRALCCAQQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN/c1-10(12-6-5-11-3-2-4-13(11)7-12)21-14-8-15(18)17(20)16(19)9-14/h5-10,21H,2-4H2,1H3.
What are the key properties of 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline?
3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline has a molecular weight of 324.23 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 107572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).