1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole

C13H19F3N2 — CID 137483098

IUPAC1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCCCCC2
InChIInChI=1S/C13H19F3N2/c1-9(2)18-11-8-6-4-3-5-7-10(11)12(17-18)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeySCJFUOAMQQUFPA-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.14
Rot. Bonds1

About 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole

1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole (PubChem CID 137483098) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
PubChem CID137483098
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
SMILESCC(C)n1nc(C(F)(F)F)c2c1CCCCCC2
InChIInChI=1S/C13H19F3N2/c1-9(2)18-11-8-6-4-3-5-7-10(11)12(17-18)13(14,15)16/h9H,3-8H2,1-2H3
InChIKeySCJFUOAMQQUFPA-UHFFFAOYSA-N
XLogP4.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole (CID 137483098) is 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole is CC(C)n1nc(C(F)(F)F)c2c1CCCCCC2.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The InChIKey is SCJFUOAMQQUFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-9(2)18-11-8-6-4-3-5-7-10(11)12(17-18)13(14,15)16/h9H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole has a molecular weight of 260.30 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole is sourced from PubChem (CID 137483098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).