5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C14H21F3N2OS — CID 62752998

IUPAC5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CC(C)(C)C2
InChIInChI=1S/C14H21F3N2OS/c1-8(2)19(7-14(15,16)17)12-18-9-5-13(3,4)6-10(20)11(9)21-12/h8,10,20H,5-7H2,1-4H3
InChIKeyNKZRIMIVXNOEPM-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.93
Rot. Bonds3

About 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol

5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 62752998) has the molecular formula C14H21F3N2OS and a molecular weight of 322.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID62752998
Molecular FormulaC14H21F3N2OS
Molecular Weight322.40 g/mol
Exact Mass322.13
IUPAC Name5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CC(C)(C)C2
InChIInChI=1S/C14H21F3N2OS/c1-8(2)19(7-14(15,16)17)12-18-9-5-13(3,4)6-10(20)11(9)21-12/h8,10,20H,5-7H2,1-4H3
InChIKeyNKZRIMIVXNOEPM-UHFFFAOYSA-N
XLogP3.93
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 62752998) is 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC(C)N(CC(F)(F)F)c1nc2c(s1)C(O)CC(C)(C)C2.
What is the InChIKey of 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is NKZRIMIVXNOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2OS/c1-8(2)19(7-14(15,16)17)12-18-9-5-13(3,4)6-10(20)11(9)21-12/h8,10,20H,5-7H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 322.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62752998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).