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

C14H9ClF2N2S — CID 19439361

IUPAC3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3cccc(Cl)c3)nc2c1F
InChIInChI=1S/C14H9ClF2N2S/c15-8-2-1-3-9(6-8)18-7-12-19-14-11(20-12)5-4-10(16)13(14)17/h1-6,18H,7H2
InChIKeyRBUMVLBQXWBARB-UHFFFAOYSA-N
MW310.76 g/mol
LogP4.84
Rot. Bonds3

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

3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline (PubChem CID 19439361) has the molecular formula C14H9ClF2N2S and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
PubChem CID19439361
Molecular FormulaC14H9ClF2N2S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline
SMILESFc1ccc2sc(CNc3cccc(Cl)c3)nc2c1F
InChIInChI=1S/C14H9ClF2N2S/c15-8-2-1-3-9(6-8)18-7-12-19-14-11(20-12)5-4-10(16)13(14)17/h1-6,18H,7H2
InChIKeyRBUMVLBQXWBARB-UHFFFAOYSA-N
XLogP4.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline (CID 19439361) is 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline is Fc1ccc2sc(CNc3cccc(Cl)c3)nc2c1F.
What is the InChIKey of 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
The InChIKey is RBUMVLBQXWBARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2S/c15-8-2-1-3-9(6-8)18-7-12-19-14-11(20-12)5-4-10(16)13(14)17/h1-6,18H,7H2.
What are the key properties of 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline?
3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline has a molecular weight of 310.76 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]aniline is sourced from PubChem (CID 19439361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).