(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one

C10H8Cl5NO — CID 796782

IUPAC(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
SMILESN[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl5NO/c11-5-1-2-6(7(12)3-5)8(17)4-9(16)10(13,14)15/h1-3,9H,4,16H2/t9-/m1/s1
InChIKeyXKORDZUSKUKORP-SECBINFHSA-N
MW335.45 g/mol
LogP4.26
Rot. Bonds3

About (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one

(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one (PubChem CID 796782) has the molecular formula C10H8Cl5NO and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
PubChem CID796782
Molecular FormulaC10H8Cl5NO
Molecular Weight335.45 g/mol
Exact Mass332.90
IUPAC Name(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
SMILESN[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl5NO/c11-5-1-2-6(7(12)3-5)8(17)4-9(16)10(13,14)15/h1-3,9H,4,16H2/t9-/m1/s1
InChIKeyXKORDZUSKUKORP-SECBINFHSA-N
XLogP4.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1,1,1-trichloro-4-(2,4-dichlorophenyl)-4-oxobutan-2-yl]acetamide
CID 1067754
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)-2-(2,4,6-trichlorophenoxy)ethanone
CID 2302578
[2-(2,4-dichlorophenyl)-2-oxoethyl] acetate
CID 59753951
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601
1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 140569269
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
(3R)-4,4,4-trichloro-1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-[4-[(2R)-1,1,1-trichloro-4-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-oxobutan-2-yl]piperazin-1-yl]butan-1-one
CID 99687824

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one (CID 796782) is (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one is N[C@H](CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one?
The InChIKey is XKORDZUSKUKORP-SECBINFHSA-N. The full InChI is InChI=1S/C10H8Cl5NO/c11-5-1-2-6(7(12)3-5)8(17)4-9(16)10(13,14)15/h1-3,9H,4,16H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one?
(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).