5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline

C12H15BrFNS — CID 66110597

IUPAC5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1SCC1CCCC1
InChIInChI=1S/C12H15BrFNS/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8H,1-4,7,15H2
InChIKeyBRKDPENWKNMTHF-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.45
Rot. Bonds3

About 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline

5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline (PubChem CID 66110597) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline
PubChem CID66110597
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC Name5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1SCC1CCCC1
InChIInChI=1S/C12H15BrFNS/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8H,1-4,7,15H2
InChIKeyBRKDPENWKNMTHF-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline?
The IUPAC name of 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline (CID 66110597) is 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline.
What is the SMILES notation for 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline?
The canonical SMILES for 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline is Nc1cc(Br)c(F)cc1SCC1CCCC1.
What is the InChIKey of 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline?
The InChIKey is BRKDPENWKNMTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c13-9-5-11(15)12(6-10(9)14)16-7-8-3-1-2-4-8/h5-6,8H,1-4,7,15H2.
What are the key properties of 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline?
5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline has a molecular weight of 304.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylmethylsulfanyl)-4-fluoroaniline is sourced from PubChem (CID 66110597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).