[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate

C12H13Cl4NO2 — CID 819742

IUPAC[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC(CCl)(CCl)CCl
InChIInChI=1S/C12H13Cl4NO2/c13-5-12(6-14,7-15)8-19-11(18)17-10-3-1-2-9(16)4-10/h1-4H,5-8H2,(H,17,18)
InChIKeyCUVUKUUXFAWVGY-UHFFFAOYSA-N
MW345.05 g/mol
LogP4.59
Rot. Bonds6

About [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate

[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate (PubChem CID 819742) has the molecular formula C12H13Cl4NO2 and a molecular weight of 345.05 g/mol. Its IUPAC name is [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
PubChem CID819742
Molecular FormulaC12H13Cl4NO2
Molecular Weight345.05 g/mol
Exact Mass342.97
IUPAC Name[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC(CCl)(CCl)CCl
InChIInChI=1S/C12H13Cl4NO2/c13-5-12(6-14,7-15)8-19-11(18)17-10-3-1-2-9(16)4-10/h1-4H,5-8H2,(H,17,18)
InChIKeyCUVUKUUXFAWVGY-UHFFFAOYSA-N
XLogP4.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.05
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
methyl N-(3-chlorophenyl)carbamate
CID 16529
sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
CID 173150654
CID 67880858
CID 67880858
3-iodoprop-2-ynyl N-(3-chlorophenyl)carbamate
CID 14229860
2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
CID 27108720
2-(dimethylcarbamoylamino)ethyl N-(3-chlorophenyl)carbamate
CID 71675480
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate?
The IUPAC name of [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate (CID 819742) is [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate?
The canonical SMILES for [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCC(CCl)(CCl)CCl.
What is the InChIKey of [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate?
The InChIKey is CUVUKUUXFAWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4NO2/c13-5-12(6-14,7-15)8-19-11(18)17-10-3-1-2-9(16)4-10/h1-4H,5-8H2,(H,17,18).
What are the key properties of [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate?
[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate has a molecular weight of 345.05 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 819742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).