N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline

C14H10F2N2S — CID 19439651

IUPACN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3ccccc3)nc2c1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-7-11-14(13(10)16)18-12(19-11)8-17-9-4-2-1-3-5-9/h1-7,17H,8H2
InChIKeyJYMYXLMLKRKRQT-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.19
Rot. Bonds3

About N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline

N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 19439651) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID19439651
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC NameN-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3ccccc3)nc2c1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-7-11-14(13(10)16)18-12(19-11)8-17-9-4-2-1-3-5-9/h1-7,17H,8H2
InChIKeyJYMYXLMLKRKRQT-UHFFFAOYSA-N
XLogP4.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline (CID 19439651) is N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline is Fc1ccc2sc(CNc3ccccc3)nc2c1F.
What is the InChIKey of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is JYMYXLMLKRKRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-10-6-7-11-14(13(10)16)18-12(19-11)8-17-9-4-2-1-3-5-9/h1-7,17H,8H2.
What are the key properties of N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 276.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 19439651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).