N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide

C12H13Cl4NO2 — CID 7025439

IUPACN-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
SMILESCCCC(=O)N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl4NO2/c1-2-5-10(18)17-11(12(14,15)16)19-9-7-4-3-6-8(9)13/h3-4,6-7,11H,2,5H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyATOJWCANZMSLDN-NSHDSACASA-N
MW345.05 g/mol
LogP4.33
Rot. Bonds5

About N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide

N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide (PubChem CID 7025439) has the molecular formula C12H13Cl4NO2 and a molecular weight of 345.05 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
PubChem CID7025439
Molecular FormulaC12H13Cl4NO2
Molecular Weight345.05 g/mol
Exact Mass342.97
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide
SMILESCCCC(=O)N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl4NO2/c1-2-5-10(18)17-11(12(14,15)16)19-9-7-4-3-6-8(9)13/h3-4,6-7,11H,2,5H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyATOJWCANZMSLDN-NSHDSACASA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.05
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
3-(2-chlorophenoxy)pentanoic acid
CID 114990652
N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]butanamide
CID 2830043
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
4-(2-chlorophenoxy)pentanehydrazide
CID 63574443
ethyl 2-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 47393625
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
3-amino-N-[2-(2-chlorophenoxy)butyl]propanamide
CID 119340532
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide (CID 7025439) is N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide is CCCC(=O)N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide?
The InChIKey is ATOJWCANZMSLDN-NSHDSACASA-N. The full InChI is InChI=1S/C12H13Cl4NO2/c1-2-5-10(18)17-11(12(14,15)16)19-9-7-4-3-6-8(9)13/h3-4,6-7,11H,2,5H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide?
N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide has a molecular weight of 345.05 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(2-chlorophenoxy)ethyl]butanamide is sourced from PubChem (CID 7025439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).