(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone

C13H14F3NO — CID 116580532

IUPAC(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1(C(=O)c2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C13H14F3NO/c1-12(6-3-7-17-12)11(18)9-4-2-5-10(8-9)13(14,15)16/h2,4-5,8,17H,3,6-7H2,1H3
InChIKeyTXXBJXOEZDTMSD-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.03
Rot. Bonds2

About (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone

(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 116580532) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID116580532
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCC1(C(=O)c2cccc(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C13H14F3NO/c1-12(6-3-7-17-12)11(18)9-4-2-5-10(8-9)13(14,15)16/h2,4-5,8,17H,3,6-7H2,1H3
InChIKeyTXXBJXOEZDTMSD-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chlorophenyl)-(2-methylpyrrolidin-2-yl)methanone
CID 116580557
N-[(2-methylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 114761880
(4-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
CID 116580446
[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methylpiperidin-2-yl)methanone
CID 107291161
(1-methoxycycloheptyl)-[3-(trifluoromethyl)phenyl]methanone
CID 116750643
(5-fluoro-3-pyridinyl)-(2-methylpyrrolidin-2-yl)methanone
CID 116580596
(2S)-N-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 141351303
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
(2-methylpiperidin-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 116614015
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 116749027
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
1-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 43329574

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 116580532) is (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone is CC1(C(=O)c2cccc(C(F)(F)F)c2)CCCN1.
What is the InChIKey of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is TXXBJXOEZDTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-12(6-3-7-17-12)11(18)9-4-2-5-10(8-9)13(14,15)16/h2,4-5,8,17H,3,6-7H2,1H3.
What are the key properties of (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
(2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 257.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-2-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 116580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).