(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone

C16H22F2N2O — CID 70713270

IUPAC(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone
SMILESCCC[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1N(C)C
InChIInChI=1S/C16H22F2N2O/c1-4-5-11-9-20(10-15(11)19(2)3)16(21)13-8-12(17)6-7-14(13)18/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyQBMKKISLIRQAIY-IAQYHMDHSA-N
MW296.36 g/mol
LogP2.77
Rot. Bonds4

About (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone

(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone (PubChem CID 70713270) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone
PubChem CID70713270
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone
SMILESCCC[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1N(C)C
InChIInChI=1S/C16H22F2N2O/c1-4-5-11-9-20(10-15(11)19(2)3)16(21)13-8-12(17)6-7-14(13)18/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-,15-/m1/s1
InChIKeyQBMKKISLIRQAIY-IAQYHMDHSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 72857027
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-[6-(3-fluorophenyl)-3-pyridinyl]methanone
CID 70717110
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(8-fluoroquinolin-2-yl)methanone
CID 70781091
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 70731861
(2-bromo-5-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026052
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 133138412
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-5-iodophenyl)methanone
CID 172646753
1-[(3S,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 97096930
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72894100
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-fluoro-2-methylphenyl)methanone;formic acid
CID 172911871
(3-amino-4,4-dimethylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 115276861

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone (CID 70713270) is (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone is CCC[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1N(C)C.
What is the InChIKey of (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone?
The InChIKey is QBMKKISLIRQAIY-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-4-5-11-9-20(10-15(11)19(2)3)16(21)13-8-12(17)6-7-14(13)18/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone?
(2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone has a molecular weight of 296.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 70713270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).