2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate

C14H17Cl4NO2 — CID 134959385

IUPAC2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate
SMILESCCC[C@@H](C)[C@H](C(=O)OCC(Cl)(Cl)Cl)c1ccc(Cl)nc1
InChIInChI=1S/C14H17Cl4NO2/c1-3-4-9(2)12(10-5-6-11(15)19-7-10)13(20)21-8-14(16,17)18/h5-7,9,12H,3-4,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyKLTHCZVUJWBTSF-SKDRFNHKSA-N
MW373.11 g/mol
LogP5.17
Rot. Bonds6

About 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate

2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate (PubChem CID 134959385) has the molecular formula C14H17Cl4NO2 and a molecular weight of 373.11 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate
PubChem CID134959385
Molecular FormulaC14H17Cl4NO2
Molecular Weight373.11 g/mol
Exact Mass371.00
IUPAC Name2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate
SMILESCCC[C@@H](C)[C@H](C(=O)OCC(Cl)(Cl)Cl)c1ccc(Cl)nc1
InChIInChI=1S/C14H17Cl4NO2/c1-3-4-9(2)12(10-5-6-11(15)19-7-10)13(20)21-8-14(16,17)18/h5-7,9,12H,3-4,8H2,1-2H3/t9-,12+/m1/s1
InChIKeyKLTHCZVUJWBTSF-SKDRFNHKSA-N
XLogP5.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate with MolForge

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Related Compounds

ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
S-[1-(6-chloro-3-pyridinyl)ethyl] ethanethioate
CID 87319082
2-(6-chloro-3-pyridinyl)pentanal
CID 170986632
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 165343935
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
methyl (3R)-3-amino-3-(6-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171240829
1-(6-chloro-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130041973
(2R)-2-(6-chloro-3-pyridinyl)octan-1-ol
CID 124567268
2-(6-chloro-3-pyridinyl)octan-1-ol
CID 59729434
(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
CID 55278839

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate (CID 134959385) is 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate is CCC[C@@H](C)[C@H](C(=O)OCC(Cl)(Cl)Cl)c1ccc(Cl)nc1.
What is the InChIKey of 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate?
The InChIKey is KLTHCZVUJWBTSF-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H17Cl4NO2/c1-3-4-9(2)12(10-5-6-11(15)19-7-10)13(20)21-8-14(16,17)18/h5-7,9,12H,3-4,8H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate?
2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate has a molecular weight of 373.11 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S,3R)-2-(6-chloro-3-pyridinyl)-3-methylhexanoate is sourced from PubChem (CID 134959385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).