N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline

C14H9F3N2S — CID 19439539

IUPACN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1
InChIInChI=1S/C14H9F3N2S/c15-8-1-3-9(4-2-8)18-7-12-19-11-6-5-10(16)13(17)14(11)20-12/h1-6,18H,7H2
InChIKeyPCURAXHRVKHTCQ-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.33
Rot. Bonds3

About N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline

N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline (PubChem CID 19439539) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
PubChem CID19439539
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC NameN-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1
InChIInChI=1S/C14H9F3N2S/c15-8-1-3-9(4-2-8)18-7-12-19-11-6-5-10(16)13(17)14(11)20-12/h1-6,18H,7H2
InChIKeyPCURAXHRVKHTCQ-UHFFFAOYSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline (CID 19439539) is N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2nc3ccc(F)c(F)c3s2)cc1.
What is the InChIKey of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline?
The InChIKey is PCURAXHRVKHTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-8-1-3-9(4-2-8)18-7-12-19-11-6-5-10(16)13(17)14(11)20-12/h1-6,18H,7H2.
What are the key properties of N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline?
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline has a molecular weight of 294.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 19439539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).