2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide

C8H12Cl3F3NO4P — CID 2325317

IUPAC2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3F3NO4P/c1-3-18-20(17,19-4-2)6(7(9,10)11)15-5(16)8(12,13)14/h6H,3-4H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyMNRXNBJEJWOIBG-LURJTMIESA-N
MW380.51 g/mol
LogP3.63
Rot. Bonds6

About 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide

2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide (PubChem CID 2325317) has the molecular formula C8H12Cl3F3NO4P and a molecular weight of 380.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
PubChem CID2325317
Molecular FormulaC8H12Cl3F3NO4P
Molecular Weight380.51 g/mol
Exact Mass378.95
IUPAC Name2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3F3NO4P/c1-3-18-20(17,19-4-2)6(7(9,10)11)15-5(16)8(12,13)14/h6H,3-4H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyMNRXNBJEJWOIBG-LURJTMIESA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.63
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
3-methyl-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)butanamide
CID 3461916
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
3-diethoxyphosphoryl-1,1,1,3-tetrafluoropropan-2-one
CID 51350832
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
1-cyclohexyl-3-[(1S)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]urea
CID 7689863
1-cyclohexyl-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)urea
CID 4061196
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
CID 15194576
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]pentanamide
CID 139088580
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
methyl N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]carbamate
CID 7024921

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide (CID 2325317) is 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide is CCOP(=O)(OCC)[C@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
The InChIKey is MNRXNBJEJWOIBG-LURJTMIESA-N. The full InChI is InChI=1S/C8H12Cl3F3NO4P/c1-3-18-20(17,19-4-2)6(7(9,10)11)15-5(16)8(12,13)14/h6H,3-4H2,1-2H3,(H,15,16)/t6-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide?
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide has a molecular weight of 380.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide is sourced from PubChem (CID 2325317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).