2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone

C14H19ClFN3O — CID 108995634

IUPAC2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-2-18-5-7-19(8-6-18)14(20)10-17-11-3-4-13(16)12(15)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyGRNVVVLETUZFDV-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone

2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 108995634) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID108995634
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-2-18-5-7-19(8-6-18)14(20)10-17-11-3-4-13(16)12(15)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyGRNVVVLETUZFDV-UHFFFAOYSA-N
XLogP2.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-(3-chloro-4-fluoroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 109004455
3-(3,4-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017604
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
2-(3-chloro-4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004662
1-(4-acetylpiperazin-1-yl)-2-(3,4-difluoroanilino)ethanone
CID 108996222
[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109116714
2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 55117982
3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
CID 108944949
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone (CID 108995634) is 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)CNc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is GRNVVVLETUZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-2-18-5-7-19(8-6-18)14(20)10-17-11-3-4-13(16)12(15)9-11/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone?
2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 299.78 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 108995634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).