N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline

C17H13BrFNS — CID 43233654

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline
SMILESFc1cc(Br)ccc1CNc1ccccc1-c1cccs1
InChIInChI=1S/C17H13BrFNS/c18-13-8-7-12(15(19)10-13)11-20-16-5-2-1-4-14(16)17-6-3-9-21-17/h1-10,20H,11H2
InChIKeyOPKISENMMTZCOC-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.93
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline

N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline (PubChem CID 43233654) has the molecular formula C17H13BrFNS and a molecular weight of 362.27 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline
PubChem CID43233654
Molecular FormulaC17H13BrFNS
Molecular Weight362.27 g/mol
Exact Mass360.99
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline
SMILESFc1cc(Br)ccc1CNc1ccccc1-c1cccs1
InChIInChI=1S/C17H13BrFNS/c18-13-8-7-12(15(19)10-13)11-20-16-5-2-1-4-14(16)17-6-3-9-21-17/h1-10,20H,11H2
InChIKeyOPKISENMMTZCOC-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline (CID 43233654) is N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline is Fc1cc(Br)ccc1CNc1ccccc1-c1cccs1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline?
The InChIKey is OPKISENMMTZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNS/c18-13-8-7-12(15(19)10-13)11-20-16-5-2-1-4-14(16)17-6-3-9-21-17/h1-10,20H,11H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline?
N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline has a molecular weight of 362.27 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-thiophen-2-ylaniline is sourced from PubChem (CID 43233654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).