2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H20F3N3S — CID 71968545

IUPAC2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nc2c(s1)C(NC1CCN(CC(F)(F)F)C1)CCC2
InChIInChI=1S/C14H20F3N3S/c1-9-18-11-3-2-4-12(13(11)21-9)19-10-5-6-20(7-10)8-14(15,16)17/h10,12,19H,2-8H2,1H3
InChIKeyUCKITJSSOUWCIV-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 71968545) has the molecular formula C14H20F3N3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID71968545
Molecular FormulaC14H20F3N3S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCc1nc2c(s1)C(NC1CCN(CC(F)(F)F)C1)CCC2
InChIInChI=1S/C14H20F3N3S/c1-9-18-11-3-2-4-12(13(11)21-9)19-10-5-6-20(7-10)8-14(15,16)17/h10,12,19H,2-8H2,1H3
InChIKeyUCKITJSSOUWCIV-UHFFFAOYSA-N
XLogP3.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 71968545) is 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is Cc1nc2c(s1)C(NC1CCN(CC(F)(F)F)C1)CCC2.
What is the InChIKey of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is UCKITJSSOUWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3S/c1-9-18-11-3-2-4-12(13(11)21-9)19-10-5-6-20(7-10)8-14(15,16)17/h10,12,19H,2-8H2,1H3.
What are the key properties of 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 319.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 71968545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).