2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline

C11H9ClFNS — CID 12750558

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1Cc1ccc(Cl)s1
InChIInChI=1S/C11H9ClFNS/c12-11-4-3-9(15-11)5-7-1-2-8(13)6-10(7)14/h1-4,6H,5,14H2
InChIKeyUPLKIDWHOPEMBX-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.71
Rot. Bonds2

About 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline

2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline (PubChem CID 12750558) has the molecular formula C11H9ClFNS and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline
PubChem CID12750558
Molecular FormulaC11H9ClFNS
Molecular Weight241.72 g/mol
Exact Mass241.01
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1Cc1ccc(Cl)s1
InChIInChI=1S/C11H9ClFNS/c12-11-4-3-9(15-11)5-7-1-2-8(13)6-10(7)14/h1-4,6H,5,14H2
InChIKeyUPLKIDWHOPEMBX-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.71
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 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline (CID 12750558) is 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline is Nc1cc(F)ccc1Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline?
The InChIKey is UPLKIDWHOPEMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNS/c12-11-4-3-9(15-11)5-7-1-2-8(13)6-10(7)14/h1-4,6H,5,14H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline?
2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline has a molecular weight of 241.72 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 12750558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).