1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone

C13H16FNO — CID 116583575

IUPAC1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone
SMILESCc1cc(F)ccc1C(=O)CC1CCNC1
InChIInChI=1S/C13H16FNO/c1-9-6-11(14)2-3-12(9)13(16)7-10-4-5-15-8-10/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyWRAJWRKESXQNTQ-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone

1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone (PubChem CID 116583575) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone
PubChem CID116583575
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone
SMILESCc1cc(F)ccc1C(=O)CC1CCNC1
InChIInChI=1S/C13H16FNO/c1-9-6-11(14)2-3-12(9)13(16)7-10-4-5-15-8-10/h2-3,6,10,15H,4-5,7-8H2,1H3
InChIKeyWRAJWRKESXQNTQ-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-ylethanone
CID 116583525
1-(2,3-difluoro-4-methylphenyl)-2-piperidin-3-ylethanone
CID 107514868
1-(2-amino-5-fluorophenyl)-2-piperidin-3-ylethanone
CID 105497823
4-fluoro-2-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 113436694
1-(5-fluoro-2-methylphenyl)-2-morpholin-2-ylethanone
CID 116586161
1-(2,4-dimethoxy-3-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917076
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917060
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
2-pyrrolidin-3-yl-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116583505
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536472
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone (CID 116583575) is 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone is Cc1cc(F)ccc1C(=O)CC1CCNC1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone?
The InChIKey is WRAJWRKESXQNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9-6-11(14)2-3-12(9)13(16)7-10-4-5-15-8-10/h2-3,6,10,15H,4-5,7-8H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone?
1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone has a molecular weight of 221.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-pyrrolidin-3-ylethanone is sourced from PubChem (CID 116583575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).