2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate

C16H20BrCl3NO6P — CID 72773808

IUPAC2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
SMILESCCOP(=O)(OCC)C(CC(=O)c1ccc(Br)cc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20BrCl3NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyNUEZWJAODXNBSR-UHFFFAOYSA-N
MW539.57 g/mol
LogP5.71
Rot. Bonds10

About 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate

2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate (PubChem CID 72773808) has the molecular formula C16H20BrCl3NO6P and a molecular weight of 539.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
PubChem CID72773808
Molecular FormulaC16H20BrCl3NO6P
Molecular Weight539.57 g/mol
Exact Mass536.93
IUPAC Name2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
SMILESCCOP(=O)(OCC)C(CC(=O)c1ccc(Br)cc1)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H20BrCl3NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyNUEZWJAODXNBSR-UHFFFAOYSA-N
XLogP5.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72782941
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
2,2,2-trichloroethyl N-[2-(4-bromophenyl)ethyl]carbamate
CID 11188025
butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid
CID 87738261
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
(E)-1-(4-bromophenyl)-3-diethoxyphosphorylprop-2-en-1-one
CID 163323388
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
CID 12063673
(Z)-3-(4-bromophenyl)-3-chloro-1-diethoxyphosphoryl-N,N-dimethylprop-2-en-1-amine
CID 12630698
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate (CID 72773808) is 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate is CCOP(=O)(OCC)C(CC(=O)c1ccc(Br)cc1)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
The InChIKey is NUEZWJAODXNBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrCl3NO6P/c1-3-26-28(24,27-4-2)14(21-15(23)25-10-16(18,19)20)9-13(22)11-5-7-12(17)8-6-11/h5-8,14H,3-4,9-10H2,1-2H3,(H,21,23).
What are the key properties of 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate?
2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate has a molecular weight of 539.57 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate is sourced from PubChem (CID 72773808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).