3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one

C11H13ClFNO — CID 96600920

IUPAC3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H13ClFNO/c1-11(2,14)10(15)6-7-5-8(13)3-4-9(7)12/h3-5H,6,14H2,1-2H3
InChIKeyBDQANEKTJQJSMZ-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.33
Rot. Bonds3

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

3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one (PubChem CID 96600920) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
PubChem CID96600920
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
SMILESCC(C)(N)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H13ClFNO/c1-11(2,14)10(15)6-7-5-8(13)3-4-9(7)12/h3-5H,6,14H2,1-2H3
InChIKeyBDQANEKTJQJSMZ-UHFFFAOYSA-N
XLogP2.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one
CID 102622094
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
N-(1-amino-2-methylpropan-2-yl)-3-(2-chloro-5-fluorophenyl)propanamide
CID 110833378
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443722
3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one
CID 105396463
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
CID 114964075
2-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 102617587
2-(2-chloro-5-fluorophenyl)-1-(thiadiazol-5-yl)ethanone
CID 102622399

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one (CID 96600920) is 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one is CC(C)(N)C(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one?
The InChIKey is BDQANEKTJQJSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-11(2,14)10(15)6-7-5-8(13)3-4-9(7)12/h3-5H,6,14H2,1-2H3.
What are the key properties of 3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one?
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one has a molecular weight of 229.68 g/mol, XLogP of 2.33, 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)-3-methylbutan-2-one is sourced from PubChem (CID 96600920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).