2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone

C12H14ClFN2O — CID 60631356

IUPAC2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1ccc(Cl)cc1F)N1CCCC1
InChIInChI=1S/C12H14ClFN2O/c13-9-3-4-11(10(14)7-9)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyLMOKDGDVWQACMC-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.51
Rot. Bonds3

About 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone

2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 60631356) has the molecular formula C12H14ClFN2O and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID60631356
Molecular FormulaC12H14ClFN2O
Molecular Weight256.71 g/mol
Exact Mass256.08
IUPAC Name2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1ccc(Cl)cc1F)N1CCCC1
InChIInChI=1S/C12H14ClFN2O/c13-9-3-4-11(10(14)7-9)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2
InChIKeyLMOKDGDVWQACMC-UHFFFAOYSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
2-(2-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
1-piperidin-1-yl-2-(2,4,5-trifluoroanilino)ethanone
CID 55118306
methyl 3-fluoro-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 75497888
3-fluoro-4-[(2-oxo-2-piperidin-1-ylethyl)amino]benzonitrile
CID 79769787
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone (CID 60631356) is 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone is O=C(CNc1ccc(Cl)cc1F)N1CCCC1.
What is the InChIKey of 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is LMOKDGDVWQACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O/c13-9-3-4-11(10(14)7-9)15-8-12(17)16-5-1-2-6-16/h3-4,7,15H,1-2,5-6,8H2.
What are the key properties of 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone?
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 256.71 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 60631356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).