N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H21F3N2O2 — CID 63710585

IUPACN-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCCCOCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-2-3-7-19-8-6-17-10(18)11(12(13,14)15)4-5-16-9-11/h16H,2-9H2,1H3,(H,17,18)
InChIKeyLZSQSDBWTLPKCI-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.46
Rot. Bonds7

About N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 63710585) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID63710585
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC NameN-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCCCOCCNC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H21F3N2O2/c1-2-3-7-19-8-6-17-10(18)11(12(13,14)15)4-5-16-9-11/h16H,2-9H2,1H3,(H,17,18)
InChIKeyLZSQSDBWTLPKCI-UHFFFAOYSA-N
XLogP1.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 63710585) is N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is CCCCOCCNC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is LZSQSDBWTLPKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-3-7-19-8-6-17-10(18)11(12(13,14)15)4-5-16-9-11/h16H,2-9H2,1H3,(H,17,18).
What are the key properties of N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 282.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 63710585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).