N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate

C9H5Cl5NO2- — CID 57354545

IUPACN-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate
SMILESO=C([O-])N(CC(Cl)(Cl)Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl5NO2/c10-6-2-1-5(3-7(6)11)15(8(16)17)4-9(12,13)14/h1-3H,4H2,(H,16,17)/p-1
InChIKeyBVRLWYZZLQOOON-UHFFFAOYSA-M
MW336.41 g/mol
LogP3.51
Rot. Bonds2

About N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate

N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate (PubChem CID 57354545) has the molecular formula C9H5Cl5NO2- and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate
PubChem CID57354545
Molecular FormulaC9H5Cl5NO2-
Molecular Weight336.41 g/mol
Exact Mass333.88
IUPAC NameN-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate
SMILESO=C([O-])N(CC(Cl)(Cl)Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl5NO2/c10-6-2-1-5(3-7(6)11)15(8(16)17)4-9(12,13)14/h1-3H,4H2,(H,16,17)/p-1
InChIKeyBVRLWYZZLQOOON-UHFFFAOYSA-M
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-carbonochloridoyl-N-(3,4-dichlorophenyl)carbamoyl chloride
CID 21400337
1-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)-3,3-dimethylurea
CID 154198928
methyl N-[2-(N-acetyl-3,4-dichloroanilino)ethyl]carbamate
CID 113063574
1-benzyl-1-(3,4-dichlorophenyl)-3,3-dimethylurea
CID 53440487
3-(N-acetyl-3,4-dichloroanilino)-N-methyl-N-phenylpropanamide
CID 113133788
N-(3,4-dichlorophenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113063583
2-(N-acetyl-3,4-dichloroanilino)-N-phenylacetamide
CID 113179470
3-(N-acetyl-3,4-dichloroanilino)-N-cyclohexylpropanamide
CID 113133736
(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141
N-(3,4-dichlorophenyl)-N-methylsulfonylpropanamide
CID 124927747
(3,4-dichlorophenyl)-(methylideneamino)carbamic acid
CID 172861068
3-(3,4-dichloro-N-methylanilino)propan-1-ol
CID 82116339

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate?
The IUPAC name of N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate (CID 57354545) is N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate is O=C([O-])N(CC(Cl)(Cl)Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate?
The InChIKey is BVRLWYZZLQOOON-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl5NO2/c10-6-2-1-5(3-7(6)11)15(8(16)17)4-9(12,13)14/h1-3H,4H2,(H,16,17)/p-1.
What are the key properties of N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate?
N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate is sourced from PubChem (CID 57354545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).