7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine

C15H10BrF3N2S — CID 171594890

IUPAC7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc3c(Br)cccc23)cc1
InChIInChI=1S/C15H10BrF3N2S/c16-12-3-1-2-11-13(12)22-21-14(11)20-8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyOESJJEXWECPXSH-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.69
Rot. Bonds3

About 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine

7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 171594890) has the molecular formula C15H10BrF3N2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
PubChem CID171594890
Molecular FormulaC15H10BrF3N2S
Molecular Weight387.22 g/mol
Exact Mass385.97
IUPAC Name7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESFC(F)(F)c1ccc(CNc2nsc3c(Br)cccc23)cc1
InChIInChI=1S/C15H10BrF3N2S/c16-12-3-1-2-11-13(12)22-21-14(11)20-8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21)
InChIKeyOESJJEXWECPXSH-UHFFFAOYSA-N
XLogP5.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-amine
CID 171594927
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594861
5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79072897
2-(3-bromophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 46086055
N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-3-amine;dihydrochloride
CID 71432458
3-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-amine
CID 62881850
5-bromo-2-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80806527
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 123614057
7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
CID 123773503
N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 65273910
2,5-dibromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43736693

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine (CID 171594890) is 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine is FC(F)(F)c1ccc(CNc2nsc3c(Br)cccc23)cc1.
What is the InChIKey of 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is OESJJEXWECPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2S/c16-12-3-1-2-11-13(12)22-21-14(11)20-8-9-4-6-10(7-5-9)15(17,18)19/h1-7H,8H2,(H,20,21).
What are the key properties of 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine?
7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 387.22 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).