3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one

C11H13ClFNO — CID 130512257

IUPAC3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNO/c1-11(2,6-14)10(15)9-7(12)4-3-5-8(9)13/h3-5H,6,14H2,1-2H3
InChIKeyBOWMXLFBTNOGLQ-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.65
Rot. Bonds3

About 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one

3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 130512257) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
PubChem CID130512257
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNO/c1-11(2,6-14)10(15)9-7(12)4-3-5-8(9)13/h3-5H,6,14H2,1-2H3
InChIKeyBOWMXLFBTNOGLQ-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2-chloro-6-fluorophenyl)ethanone
CID 65179390
N-(3-amino-2,2-difluoropropyl)-2-chloro-6-fluorobenzamide
CID 114383783
3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367390
propyl 2-chloro-6-fluorobenzoate
CID 43389524
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
2-chloro-N-ethyl-6-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381925
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
2-chloro-N-[2-(3,3-dimethylbutanoylamino)ethyl]-6-fluorobenzamide
CID 108575170
3-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
3-amino-1-(7-fluoro-1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 114737156
2-chloro-6-fluoro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340114
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 43423009

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one (CID 130512257) is 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one is CC(C)(CN)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is BOWMXLFBTNOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-11(2,6-14)10(15)9-7(12)4-3-5-8(9)13/h3-5H,6,14H2,1-2H3.
What are the key properties of 3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one?
3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 229.68 g/mol, XLogP of 2.65, 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-6-fluorophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 130512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).