3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide

C11H21Cl3NO4P — CID 3461916

IUPAC3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
SMILESCCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H21Cl3NO4P/c1-5-18-20(17,19-6-2)10(11(12,13)14)15-9(16)7-8(3)4/h8,10H,5-7H2,1-4H3,(H,15,16)
InChIKeyIGTTWYCPRMGAID-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.11
Rot. Bonds8

About 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide

3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide (PubChem CID 3461916) has the molecular formula C11H21Cl3NO4P and a molecular weight of 368.63 g/mol. Its IUPAC name is 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
PubChem CID3461916
Molecular FormulaC11H21Cl3NO4P
Molecular Weight368.63 g/mol
Exact Mass367.03
IUPAC Name3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
SMILESCCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H21Cl3NO4P/c1-5-18-20(17,19-6-2)10(11(12,13)14)15-9(16)7-8(3)4/h8,10H,5-7H2,1-4H3,(H,15,16)
InChIKeyIGTTWYCPRMGAID-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2305152
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
CID 139088580
N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302557
[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
CID 7459788
3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
CID 2313010
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
CID 7024921
N-(2-ethoxyethyl)-3-methylbutanamide
CID 58439580
methyl 3-diethoxyphosphorylbutanoate
CID 14418068

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide?
The IUPAC name of 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide (CID 3461916) is 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide.
What is the SMILES notation for 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide?
The canonical SMILES for 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide is CCOP(=O)(OCC)C(NC(=O)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide?
The InChIKey is IGTTWYCPRMGAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21Cl3NO4P/c1-5-18-20(17,19-6-2)10(11(12,13)14)15-9(16)7-8(3)4/h8,10H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide?
3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide has a molecular weight of 368.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide is sourced from PubChem (CID 3461916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).