2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone

C14H18F2N2O — CID 115573568

IUPAC2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCC(NCC(=O)N1CCCC1)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2N2O/c1-10(12-5-4-11(15)8-13(12)16)17-9-14(19)18-6-2-3-7-18/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyKSHHBKAPZDPHLG-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.24
Rot. Bonds4

About 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone

2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 115573568) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
PubChem CID115573568
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCC(NCC(=O)N1CCCC1)c1ccc(F)cc1F
InChIInChI=1S/C14H18F2N2O/c1-10(12-5-4-11(15)8-13(12)16)17-9-14(19)18-6-2-3-7-18/h4-5,8,10,17H,2-3,6-7,9H2,1H3
InChIKeyKSHHBKAPZDPHLG-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
CID 81380441
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8688565
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 78754211
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethanone
CID 81364854
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81365567
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8593623
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[1-(4-chloro-2-fluorophenyl)ethylamino]-1-morpholin-4-ylethanone
CID 167966859
3-[1-(2-bromo-4-fluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103777824
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone (CID 115573568) is 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone is CC(NCC(=O)N1CCCC1)c1ccc(F)cc1F.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is KSHHBKAPZDPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-10(12-5-4-11(15)8-13(12)16)17-9-14(19)18-6-2-3-7-18/h4-5,8,10,17H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone?
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 268.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115573568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).