3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one

C13H17ClFNO — CID 105396463

IUPAC3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one
SMILESCC(C)(N)C(C)(C)C(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-12(2,13(3,4)16)11(17)9-7-8(15)5-6-10(9)14/h5-7H,16H2,1-4H3
InChIKeyIRRMNBAAANCYSX-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.43
Rot. Bonds3

About 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one

3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one (PubChem CID 105396463) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one
PubChem CID105396463
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one
SMILESCC(C)(N)C(C)(C)C(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-12(2,13(3,4)16)11(17)9-7-8(15)5-6-10(9)14/h5-7H,16H2,1-4H3
InChIKeyIRRMNBAAANCYSX-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-5-fluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 105394318
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1-(2-chloro-5-fluorophenyl)-2-methylpropan-1-one
CID 105394181
1-(2-chloro-5-fluorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 105394304
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
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1-(2-chloro-5-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 105394302
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
2-(tert-butylamino)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396510
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
2-chloro-5-fluoro-N-hydroxybenzamide
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(4-chloronaphthalen-1-yl)-(5-fluoro-2-methylphenyl)methanone
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acetic acid;1,2-dichloro-4-fluorobenzene
CID 174538740

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one?
The IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one (CID 105396463) is 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one.
What is the SMILES notation for 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one?
The canonical SMILES for 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one is CC(C)(N)C(C)(C)C(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one?
The InChIKey is IRRMNBAAANCYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-12(2,13(3,4)16)11(17)9-7-8(15)5-6-10(9)14/h5-7H,16H2,1-4H3.
What are the key properties of 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one?
3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one has a molecular weight of 257.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one is sourced from PubChem (CID 105396463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).