N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine

C16H13F3N2S — CID 58003548

IUPACN,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2c(-c3ccccc3C(F)(F)F)cccc2s1
InChIInChI=1S/C16H13F3N2S/c1-21(2)15-20-14-11(7-5-9-13(14)22-15)10-6-3-4-8-12(10)16(17,18)19/h3-9H,1-2H3
InChIKeyAXJZDNWVMDMGNA-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.05
Rot. Bonds2

About N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine

N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 58003548) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
PubChem CID58003548
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC NameN,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCN(C)c1nc2c(-c3ccccc3C(F)(F)F)cccc2s1
InChIInChI=1S/C16H13F3N2S/c1-21(2)15-20-14-11(7-5-9-13(14)22-15)10-6-3-4-8-12(10)16(17,18)19/h3-9H,1-2H3
InChIKeyAXJZDNWVMDMGNA-UHFFFAOYSA-N
XLogP5.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine (CID 58003548) is N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine is CN(C)c1nc2c(-c3ccccc3C(F)(F)F)cccc2s1.
What is the InChIKey of N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is AXJZDNWVMDMGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c1-21(2)15-20-14-11(7-5-9-13(14)22-15)10-6-3-4-8-12(10)16(17,18)19/h3-9H,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine?
N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 322.36 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58003548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).