1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine

C10H9F3N2S — CID 82384630

IUPAC1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
SMILESNC(CC(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C10H9F3N2S/c11-10(12,13)5-6(14)9-15-7-3-1-2-4-8(7)16-9/h1-4,6H,5,14H2
InChIKeyZXNPXKZVHAUKMC-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.25
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine

1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine (PubChem CID 82384630) has the molecular formula C10H9F3N2S and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
PubChem CID82384630
Molecular FormulaC10H9F3N2S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
SMILESNC(CC(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C10H9F3N2S/c11-10(12,13)5-6(14)9-15-7-3-1-2-4-8(7)16-9/h1-4,6H,5,14H2
InChIKeyZXNPXKZVHAUKMC-UHFFFAOYSA-N
XLogP3.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-phenylbutan-1-amine
CID 61100465
1-(1,3-benzothiazol-2-yl)-2-[4-(difluoromethyl)phenyl]ethanamine
CID 115524719
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
[(4S)-1,4-diamino-4-(1,3-benzothiazol-2-yl)-1-oxobutan-2-yl] 2,2,2-trifluoroacetate
CID 156858623
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 24699449
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
1-(1,3-benzothiazol-2-yl)-2-(5-methyloxolan-2-yl)ethanamine
CID 82836838
1-(1,3-benzothiazol-2-yl)prop-2-en-1-amine
CID 67137210
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine (CID 82384630) is 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine is NC(CC(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is ZXNPXKZVHAUKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2S/c11-10(12,13)5-6(14)9-15-7-3-1-2-4-8(7)16-9/h1-4,6H,5,14H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine?
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 246.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 82384630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).