N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline

C15H10ClF2NS — CID 63421786

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline
SMILESFc1cccc(F)c1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H10ClF2NS/c16-14-9-4-1-2-7-12(9)20-13(14)8-19-15-10(17)5-3-6-11(15)18/h1-7,19H,8H2
InChIKeyDVQQSIURXGLLTL-UHFFFAOYSA-N
MW309.77 g/mol
LogP5.45
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline (PubChem CID 63421786) has the molecular formula C15H10ClF2NS and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline
PubChem CID63421786
Molecular FormulaC15H10ClF2NS
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline
SMILESFc1cccc(F)c1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H10ClF2NS/c16-14-9-4-1-2-7-12(9)20-13(14)8-19-15-10(17)5-3-6-11(15)18/h1-7,19H,8H2
InChIKeyDVQQSIURXGLLTL-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.77
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline (CID 63421786) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline is Fc1cccc(F)c1NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline?
The InChIKey is DVQQSIURXGLLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NS/c16-14-9-4-1-2-7-12(9)20-13(14)8-19-15-10(17)5-3-6-11(15)18/h1-7,19H,8H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline has a molecular weight of 309.77 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 63421786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).