5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one

C11H15F6NO — CID 54300343

IUPAC5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one
SMILESCCCCCC1NC(=O)CC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO/c1-2-3-4-5-7-9(10(12,13)14,11(15,16)17)6-8(19)18-7/h7H,2-6H2,1H3,(H,18,19)
InChIKeySDSVBEDGXBDBME-UHFFFAOYSA-N
MW291.24 g/mol
LogP3.57
Rot. Bonds4

About 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one

5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one (PubChem CID 54300343) has the molecular formula C11H15F6NO and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one
PubChem CID54300343
Molecular FormulaC11H15F6NO
Molecular Weight291.24 g/mol
Exact Mass291.11
IUPAC Name5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one
SMILESCCCCCC1NC(=O)CC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H15F6NO/c1-2-3-4-5-7-9(10(12,13)14,11(15,16)17)6-8(19)18-7/h7H,2-6H2,1H3,(H,18,19)
InChIKeySDSVBEDGXBDBME-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one (CID 54300343) is 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one is CCCCCC1NC(=O)CC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is SDSVBEDGXBDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO/c1-2-3-4-5-7-9(10(12,13)14,11(15,16)17)6-8(19)18-7/h7H,2-6H2,1H3,(H,18,19).
What are the key properties of 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one?
5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 291.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-4,4-bis(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 54300343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).