3-(5-bromothiophen-2-yl)-4-fluoroaniline

C10H7BrFNS — CID 61319647

IUPAC3-(5-bromothiophen-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2ccc(Br)s2)c1
InChIInChI=1S/C10H7BrFNS/c11-10-4-3-9(14-10)7-5-6(13)1-2-8(7)12/h1-5H,13H2
InChIKeyCQPHIPXPXROCAT-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.90
Rot. Bonds1

About 3-(5-bromothiophen-2-yl)-4-fluoroaniline

3-(5-bromothiophen-2-yl)-4-fluoroaniline (PubChem CID 61319647) has the molecular formula C10H7BrFNS and a molecular weight of 272.14 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-fluoroaniline.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-fluoroaniline
PubChem CID61319647
Molecular FormulaC10H7BrFNS
Molecular Weight272.14 g/mol
Exact Mass270.95
IUPAC Name3-(5-bromothiophen-2-yl)-4-fluoroaniline
SMILESNc1ccc(F)c(-c2ccc(Br)s2)c1
InChIInChI=1S/C10H7BrFNS/c11-10-4-3-9(14-10)7-5-6(13)1-2-8(7)12/h1-5H,13H2
InChIKeyCQPHIPXPXROCAT-UHFFFAOYSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.90
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 3-(5-bromothiophen-2-yl)-4-fluoroaniline?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-fluoroaniline (CID 61319647) is 3-(5-bromothiophen-2-yl)-4-fluoroaniline.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-fluoroaniline?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-fluoroaniline is Nc1ccc(F)c(-c2ccc(Br)s2)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-fluoroaniline?
The InChIKey is CQPHIPXPXROCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNS/c11-10-4-3-9(14-10)7-5-6(13)1-2-8(7)12/h1-5H,13H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-fluoroaniline?
3-(5-bromothiophen-2-yl)-4-fluoroaniline has a molecular weight of 272.14 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-fluoroaniline is sourced from PubChem (CID 61319647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).