3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

C13H17ClFNO — CID 66767599

IUPAC3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(CNC(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO/c1-8(2)16-7-11(9(3)17)10-4-5-12(14)13(15)6-10/h4-6,8,11,16H,7H2,1-3H3
InChIKeyIADAOPFCYPUTSA-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.15
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (PubChem CID 66767599) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
PubChem CID66767599
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(=O)C(CNC(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO/c1-8(2)16-7-11(9(3)17)10-4-5-12(14)13(15)6-10/h4-6,8,11,16H,7H2,1-3H3
InChIKeyIADAOPFCYPUTSA-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857
(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670756
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 77305921
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
CID 143607281
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (CID 66767599) is 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is CC(=O)C(CNC(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The InChIKey is IADAOPFCYPUTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-8(2)16-7-11(9(3)17)10-4-5-12(14)13(15)6-10/h4-6,8,11,16H,7H2,1-3H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one has a molecular weight of 257.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 66767599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).