(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

C17H23F3N2O — CID 124596058

IUPAC(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCNC[C@H]1CCCN1C(=O)C[C@@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(22)11-21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyJZFKTFNCILCSAP-CHWSQXEVSA-N
MW328.38 g/mol
LogP3.41
Rot. Bonds5

About (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one

(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 124596058) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID124596058
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCNC[C@H]1CCCN1C(=O)C[C@@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(22)11-21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyJZFKTFNCILCSAP-CHWSQXEVSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one with MolForge

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119651384
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486354
[2-fluoro-3-(trifluoromethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 86780064
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124688404
6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
CID 122113516
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
4-(2-methoxyphenyl)-3-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119648867
3,3,3-trifluoro-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 81484577
3,5-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one
CID 119651206

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 124596058) is (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is CNC[C@H]1CCCN1C(=O)C[C@@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is JZFKTFNCILCSAP-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-12(14-7-3-4-8-15(14)17(18,19)20)10-16(23)22-9-5-6-13(22)11-21-2/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one?
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 328.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 124596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).