[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate

C10H9Cl2F2NO3 — CID 154400545

IUPAC[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl2F2NO3/c1-15-9(16)17-6-2-4-7(5-3-6)18-10(13,14)8(11)12/h2-5,8H,1H3,(H,15,16)
InChIKeyCBGDQWBMUGMIOX-UHFFFAOYSA-N
MW300.09 g/mol
LogP3.18
Rot. Bonds4

About [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate

[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate (PubChem CID 154400545) has the molecular formula C10H9Cl2F2NO3 and a molecular weight of 300.09 g/mol. Its IUPAC name is [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate
PubChem CID154400545
Molecular FormulaC10H9Cl2F2NO3
Molecular Weight300.09 g/mol
Exact Mass298.99
IUPAC Name[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl2F2NO3/c1-15-9(16)17-6-2-4-7(5-3-6)18-10(13,14)8(11)12/h2-5,8H,1H3,(H,15,16)
InChIKeyCBGDQWBMUGMIOX-UHFFFAOYSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[4-(dimethylamino)phenyl] N-methylcarbamate;iodomethane
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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate?
The IUPAC name of [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate (CID 154400545) is [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate.
What is the SMILES notation for [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate?
The canonical SMILES for [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate is CNC(=O)Oc1ccc(OC(F)(F)C(Cl)Cl)cc1.
What is the InChIKey of [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate?
The InChIKey is CBGDQWBMUGMIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F2NO3/c1-15-9(16)17-6-2-4-7(5-3-6)18-10(13,14)8(11)12/h2-5,8H,1H3,(H,15,16).
What are the key properties of [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate?
[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate has a molecular weight of 300.09 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate is sourced from PubChem (CID 154400545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).