butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane

C34H58F3N3O — CID 176922064

IUPACbutane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane
SMILESCCCC.CCCCCC(C)CC.CCCN1CC2(COC2)C1.Cc1cc(C)n(-c2ccc(CC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2.C9H20.C8H15NO.C4H10/c1-9-7-10(2)18(17-9)12-5-3-11(4-6-12)8-13(14,15)16;1-4-6-7-8-9(3)5-2;1-2-3-9-4-8(5-9)6-10-7-8;1-3-4-2/h3-7H,8H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;3-4H2,1-2H3
InChIKeyNBHPYCPCRBSXRL-UHFFFAOYSA-N
MW581.85 g/mol
LogP9.74
Rot. Bonds10

About butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane

butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 176922064) has the molecular formula C34H58F3N3O and a molecular weight of 581.85 g/mol. Its IUPAC name is butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Namebutane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane
PubChem CID176922064
Molecular FormulaC34H58F3N3O
Molecular Weight581.85 g/mol
Exact Mass581.45
IUPAC Namebutane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane
SMILESCCCC.CCCCCC(C)CC.CCCN1CC2(COC2)C1.Cc1cc(C)n(-c2ccc(CC(F)(F)F)cc2)n1
InChIInChI=1S/C13H13F3N2.C9H20.C8H15NO.C4H10/c1-9-7-10(2)18(17-9)12-5-3-11(4-6-12)8-13(14,15)16;1-4-6-7-8-9(3)5-2;1-2-3-9-4-8(5-9)6-10-7-8;1-3-4-2/h3-7H,8H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;3-4H2,1-2H3
InChIKeyNBHPYCPCRBSXRL-UHFFFAOYSA-N
XLogP9.74
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.85
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane (CID 176922064) is butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane is CCCC.CCCCCC(C)CC.CCCN1CC2(COC2)C1.Cc1cc(C)n(-c2ccc(CC(F)(F)F)cc2)n1.
What is the InChIKey of butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is NBHPYCPCRBSXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2.C9H20.C8H15NO.C4H10/c1-9-7-10(2)18(17-9)12-5-3-11(4-6-12)8-13(14,15)16;1-4-6-7-8-9(3)5-2;1-2-3-9-4-8(5-9)6-10-7-8;1-3-4-2/h3-7H,8H2,1-2H3;9H,4-8H2,1-3H3;2-7H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane?
butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 581.85 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3,5-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]pyrazole;3-methyloctane;6-propyl-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 176922064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).