N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline

C15H10ClF2NS — CID 63422998

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
SMILESFc1ccc(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C15H10ClF2NS/c16-15-10-3-1-2-4-13(10)20-14(15)8-19-9-5-6-11(17)12(18)7-9/h1-7,19H,8H2
InChIKeyKCOCUCGPFYEMFT-UHFFFAOYSA-N
MW309.77 g/mol
LogP5.45
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline (PubChem CID 63422998) 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]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
PubChem CID63422998
Molecular FormulaC15H10ClF2NS
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
SMILESFc1ccc(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C15H10ClF2NS/c16-15-10-3-1-2-4-13(10)20-14(15)8-19-9-5-6-11(17)12(18)7-9/h1-7,19H,8H2
InChIKeyKCOCUCGPFYEMFT-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]-3,4-difluoroaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline (CID 63422998) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline is Fc1ccc(NCc2sc3ccccc3c2Cl)cc1F.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline?
The InChIKey is KCOCUCGPFYEMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NS/c16-15-10-3-1-2-4-13(10)20-14(15)8-19-9-5-6-11(17)12(18)7-9/h1-7,19H,8H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-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]-3,4-difluoroaniline is sourced from PubChem (CID 63422998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).