4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline

C16H14BrF2N — CID 107610897

IUPAC4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCc2ccc3c(c2)CCC3)c(F)cc1Br
InChIInChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-10-4-5-11-2-1-3-12(11)6-10/h4-8,20H,1-3,9H2
InChIKeyYFLOOEXDTIQGMQ-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.83
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline

4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline (PubChem CID 107610897) has the molecular formula C16H14BrF2N and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline
PubChem CID107610897
Molecular FormulaC16H14BrF2N
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCc2ccc3c(c2)CCC3)c(F)cc1Br
InChIInChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-10-4-5-11-2-1-3-12(11)6-10/h4-8,20H,1-3,9H2
InChIKeyYFLOOEXDTIQGMQ-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 81280104
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-ethylaniline
CID 81292228
4-fluoro-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)aniline
CID 82132113
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818653
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline (CID 107610897) is 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline is Fc1cc(NCc2ccc3c(c2)CCC3)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline?
The InChIKey is YFLOOEXDTIQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-10-4-5-11-2-1-3-12(11)6-10/h4-8,20H,1-3,9H2.
What are the key properties of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline?
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline has a molecular weight of 338.20 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,5-difluoroaniline is sourced from PubChem (CID 107610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).