1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one

C13H17ClFNO — CID 116566201

IUPAC1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
SMILESCCNC(C)(C)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17ClFNO/c1-4-16-13(2,3)11(17)8-9-6-5-7-10(15)12(9)14/h5-7,16H,4,8H2,1-3H3
InChIKeyAIRUKUVAZGKROQ-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one

1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one (PubChem CID 116566201) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
PubChem CID116566201
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
SMILESCCNC(C)(C)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17ClFNO/c1-4-16-13(2,3)11(17)8-9-6-5-7-10(15)12(9)14/h5-7,16H,4,8H2,1-3H3
InChIKeyAIRUKUVAZGKROQ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one
CID 116566564
4-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutanal
CID 112653106
2-[(2-chloro-3-fluorophenyl)methyl]-2-phenylbutanoic acid
CID 115983256
1-(2-chloro-3-fluorophenyl)-2-methylheptan-2-ol
CID 112653134
1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
CID 112654826

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one (CID 116566201) is 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one is CCNC(C)(C)C(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one?
The InChIKey is AIRUKUVAZGKROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-4-16-13(2,3)11(17)8-9-6-5-7-10(15)12(9)14/h5-7,16H,4,8H2,1-3H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one?
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one is sourced from PubChem (CID 116566201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).