3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C16H23FN2O — CID 119649913

IUPAC3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(13-5-3-6-14(17)10-13)9-16(20)19-8-4-7-15(19)11-18-2/h3,5-6,10,12,15,18H,4,7-9,11H2,1-2H3
InChIKeyCVZCJKATPCTSRH-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.53
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119649913) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119649913
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CC(C)c1cccc(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(13-5-3-6-14(17)10-13)9-16(20)19-8-4-7-15(19)11-18-2/h3,5-6,10,12,15,18H,4,7-9,11H2,1-2H3
InChIKeyCVZCJKATPCTSRH-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
(3S)-3-(3-fluorophenyl)-3-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 99634256
N-[[1-(3-phenylbutanoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073250
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119649913) is 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCCN1C(=O)CC(C)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is CVZCJKATPCTSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(13-5-3-6-14(17)10-13)9-16(20)19-8-4-7-15(19)11-18-2/h3,5-6,10,12,15,18H,4,7-9,11H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119649913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).