4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one

C12H15ClFNO — CID 116916367

IUPAC4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CCN)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-12(2,5-6-15)11(16)8-3-4-10(14)9(13)7-8/h3-4,7H,5-6,15H2,1-2H3
InChIKeyNJGLZAPBUASJFB-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.04
Rot. Bonds4

About 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one

4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 116916367) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
PubChem CID116916367
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CCN)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-12(2,5-6-15)11(16)8-3-4-10(14)9(13)7-8/h3-4,7H,5-6,15H2,1-2H3
InChIKeyNJGLZAPBUASJFB-UHFFFAOYSA-N
XLogP3.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
4-amino-1-(2-chloro-5-fluoro-4-methylphenyl)-2,2-dimethylbutan-1-one
CID 116916425
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
3-chloro-4-fluoro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81435190
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one (CID 116916367) is 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one is CC(C)(CCN)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is NJGLZAPBUASJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-12(2,5-6-15)11(16)8-3-4-10(14)9(13)7-8/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one?
4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one has a molecular weight of 243.71 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chloro-4-fluorophenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 116916367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).