2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone

C13H16ClFN2O — CID 39369835

IUPAC2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
SMILESO=C(CNc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H16ClFN2O/c14-11-8-10(4-5-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9H2
InChIKeyKHBVBSLUDPKJEN-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.90
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone

2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone (PubChem CID 39369835) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
PubChem CID39369835
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
SMILESO=C(CNc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H16ClFN2O/c14-11-8-10(4-5-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9H2
InChIKeyKHBVBSLUDPKJEN-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995634
2-(3-chloro-4-fluoroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004455
2-fluoro-5-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 47063963
2-(3-chloro-4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004662
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
2-(3-chloro-4-fluoroanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54818358
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone (CID 39369835) is 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone is O=C(CNc1ccc(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone?
The InChIKey is KHBVBSLUDPKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-11-8-10(4-5-12(11)15)16-9-13(18)17-6-2-1-3-7-17/h4-5,8,16H,1-3,6-7,9H2.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone?
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone has a molecular weight of 270.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone is sourced from PubChem (CID 39369835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).