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

C15H11F3N2S — CID 60835722

IUPACN-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccc2sc(CNc3ccccc3)nc2c1
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)10-6-7-13-12(8-10)20-14(21-13)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyAKBRZPATTBEMPO-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.93
Rot. Bonds3

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

N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline (PubChem CID 60835722) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
PubChem CID60835722
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC NameN-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccc2sc(CNc3ccccc3)nc2c1
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)10-6-7-13-12(8-10)20-14(21-13)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyAKBRZPATTBEMPO-UHFFFAOYSA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
CID 79872287
N-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 174918233
N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 150624367
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]aniline
CID 86075020
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297

Frequently Asked Questions

What is the IUPAC name of N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline?
The IUPAC name of N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline (CID 60835722) is N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline.
What is the SMILES notation for N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline?
The canonical SMILES for N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline is FC(F)(F)c1ccc2sc(CNc3ccccc3)nc2c1.
What is the InChIKey of N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline?
The InChIKey is AKBRZPATTBEMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c16-15(17,18)10-6-7-13-12(8-10)20-14(21-13)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2.
What are the key properties of N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline?
N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline has a molecular weight of 308.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]aniline is sourced from PubChem (CID 60835722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).