1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione

C16H21FN2O2 — CID 119650890

IUPAC1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-18-11-14-3-2-10-19(14)16(21)9-8-15(20)12-4-6-13(17)7-5-12/h4-7,14,18H,2-3,8-11H2,1H3
InChIKeyAZTLKERZVRBECE-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.00
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 119650890) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID119650890
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCNCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O2/c1-18-11-14-3-2-10-19(14)16(21)9-8-15(20)12-4-6-13(17)7-5-12/h4-7,14,18H,2-3,8-11H2,1H3
InChIKeyAZTLKERZVRBECE-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
3-amino-N-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579536
1-[4-(4-fluorophenyl)-4-oxobutanoyl]-N-methylpiperidine-2-carboxamide
CID 91792309
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
1-(2,5-dimethylphenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650462
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 154748747
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648651
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
1-(4-chlorophenyl)-4-(2-ethylpyrrolidin-1-yl)butane-1,4-dione
CID 110619138
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione (CID 119650890) is 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione is CNCC1CCCN1C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is AZTLKERZVRBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-18-11-14-3-2-10-19(14)16(21)9-8-15(20)12-4-6-13(17)7-5-12/h4-7,14,18H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 292.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119650890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).