6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid

C14H16F6N2O2 — CID 87401760

IUPAC6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C(F)(F)F)C1(C(C)C(F)(F)F)CCc2c(C(=O)O)n[nH]c2C1
InChIInChI=1S/C14H16F6N2O2/c1-6(13(15,16)17)12(7(2)14(18,19)20)4-3-8-9(5-12)21-22-10(8)11(23)24/h6-7H,3-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZPCAXBAXINVPPW-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.98
Rot. Bonds3

About 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid

6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 87401760) has the molecular formula C14H16F6N2O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid
PubChem CID87401760
Molecular FormulaC14H16F6N2O2
Molecular Weight358.28 g/mol
Exact Mass358.11
IUPAC Name6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid
SMILESCC(C(F)(F)F)C1(C(C)C(F)(F)F)CCc2c(C(=O)O)n[nH]c2C1
InChIInChI=1S/C14H16F6N2O2/c1-6(13(15,16)17)12(7(2)14(18,19)20)4-3-8-9(5-12)21-22-10(8)11(23)24/h6-7H,3-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZPCAXBAXINVPPW-UHFFFAOYSA-N
XLogP3.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid (CID 87401760) is 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid is CC(C(F)(F)F)C1(C(C)C(F)(F)F)CCc2c(C(=O)O)n[nH]c2C1.
What is the InChIKey of 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is ZPCAXBAXINVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6N2O2/c1-6(13(15,16)17)12(7(2)14(18,19)20)4-3-8-9(5-12)21-22-10(8)11(23)24/h6-7H,3-5H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid?
6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 358.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(1,1,1-trifluoropropan-2-yl)-1,4,5,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 87401760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).