1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

C13H17ClFNO — CID 116556368

IUPAC1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-9(2)16-7-6-10(17)8-11-12(14)4-3-5-13(11)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyTXNCTXQQILMAIL-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.98
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one

1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (PubChem CID 116556368) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
PubChem CID116556368
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-9(2)16-7-6-10(17)8-11-12(14)4-3-5-13(11)15/h3-5,9,16H,6-8H2,1-2H3
InChIKeyTXNCTXQQILMAIL-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
CID 115345698
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5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
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1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
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1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
CID 103451311
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
7-amino-1-(2-chloro-6-fluorophenyl)-5-ethylheptan-2-one
CID 116578115
N'-acetyl-2-(2-chloro-6-fluorophenyl)acetohydrazide
CID 30905798
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CID 63253339

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one (CID 116556368) is 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is CC(C)NCCC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
The InChIKey is TXNCTXQQILMAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-9(2)16-7-6-10(17)8-11-12(14)4-3-5-13(11)15/h3-5,9,16H,6-8H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one?
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 116556368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).