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

C10H9Cl3N2O3 — CID 775030

IUPAC(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
SMILESN[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3N2O3/c11-10(12,13)9(14)5-8(16)6-1-3-7(4-2-6)15(17)18/h1-4,9H,5,14H2/t9-/m1/s1
InChIKeyCTBPJQRKQDPECC-SECBINFHSA-N
MW311.55 g/mol
LogP2.87
Rot. Bonds4

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

(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one (PubChem CID 775030) has the molecular formula C10H9Cl3N2O3 and a molecular weight of 311.55 g/mol. Its IUPAC name is (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
PubChem CID775030
Molecular FormulaC10H9Cl3N2O3
Molecular Weight311.55 g/mol
Exact Mass309.97
IUPAC Name(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
SMILESN[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3N2O3/c11-10(12,13)9(14)5-8(16)6-1-3-7(4-2-6)15(17)18/h1-4,9H,5,14H2/t9-/m1/s1
InChIKeyCTBPJQRKQDPECC-SECBINFHSA-N
XLogP2.87
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
N-methyl-N-[1,1,1-trichloro-4-(4-nitrophenyl)-4-oxobutan-2-yl]acetamide
CID 71960362
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
4,4-difluoro-3-hydroxy-1-(4-nitrophenyl)butan-1-one
CID 10868546
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one (CID 775030) is (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one is N[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one?
The InChIKey is CTBPJQRKQDPECC-SECBINFHSA-N. The full InChI is InChI=1S/C10H9Cl3N2O3/c11-10(12,13)9(14)5-8(16)6-1-3-7(4-2-6)15(17)18/h1-4,9H,5,14H2/t9-/m1/s1.
What are the key properties of (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one?
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one has a molecular weight of 311.55 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 775030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).