7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid

C17H19ClF3NO4 — CID 146193022

IUPAC7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C17H19ClF3NO4/c1-9-11(15(23)24)7-12(18)14-13(9)25-16(2,26-14)10-3-5-22(6-4-10)8-17(19,20)21/h7,10H,3-6,8H2,1-2H3,(H,23,24)
InChIKeyYWKHGGUDCKMMKD-UHFFFAOYSA-N
MW393.79 g/mol
LogP4.11
Rot. Bonds3

About 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid

7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 146193022) has the molecular formula C17H19ClF3NO4 and a molecular weight of 393.79 g/mol. Its IUPAC name is 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid
PubChem CID146193022
Molecular FormulaC17H19ClF3NO4
Molecular Weight393.79 g/mol
Exact Mass393.10
IUPAC Name7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2
InChIInChI=1S/C17H19ClF3NO4/c1-9-11(15(23)24)7-12(18)14-13(9)25-16(2,26-14)10-3-5-22(6-4-10)8-17(19,20)21/h7,10H,3-6,8H2,1-2H3,(H,23,24)
InChIKeyYWKHGGUDCKMMKD-UHFFFAOYSA-N
XLogP4.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid (CID 146193022) is 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Cl)c2c1OC(C)(C1CCN(CC(F)(F)F)CC1)O2.
What is the InChIKey of 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is YWKHGGUDCKMMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO4/c1-9-11(15(23)24)7-12(18)14-13(9)25-16(2,26-14)10-3-5-22(6-4-10)8-17(19,20)21/h7,10H,3-6,8H2,1-2H3,(H,23,24).
What are the key properties of 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid?
7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 393.79 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4-dimethyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 146193022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).