(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

C13H16F3NO — CID 142809202

IUPAC(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCC1CCCN1C(=O)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-9-4-3-7-17(9)12(18)10-5-2-6-11(8-10)13(14,15)16/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyLGHSPOHHAKEUKT-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.06
Rot. Bonds1

About (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone

(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (PubChem CID 142809202) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
PubChem CID142809202
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
SMILESCC1CCCN1C(=O)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C13H16F3NO/c1-9-4-3-7-17(9)12(18)10-5-2-6-11(8-10)13(14,15)16/h2,5-6,9-10H,3-4,7-8H2,1H3
InChIKeyLGHSPOHHAKEUKT-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The IUPAC name of (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone (CID 142809202) is (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone.
What is the SMILES notation for (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The canonical SMILES for (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is CC1CCCN1C(=O)C1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
The InChIKey is LGHSPOHHAKEUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9-4-3-7-17(9)12(18)10-5-2-6-11(8-10)13(14,15)16/h2,5-6,9-10H,3-4,7-8H2,1H3.
What are the key properties of (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone?
(2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone has a molecular weight of 259.27 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-1-yl)-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone is sourced from PubChem (CID 142809202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).