[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate

C11H11ClF3NO2 — CID 134095157

IUPAC[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate
SMILESCNC(=O)OC(C)(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-10(11(13,14)15,18-9(17)16-2)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,16,17)
InChIKeyJQPSHGAEWRXNNL-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.47
Rot. Bonds2

About [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate

[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate (PubChem CID 134095157) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate
PubChem CID134095157
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate
SMILESCNC(=O)OC(C)(c1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-10(11(13,14)15,18-9(17)16-2)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,16,17)
InChIKeyJQPSHGAEWRXNNL-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate?
The IUPAC name of [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate (CID 134095157) is [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate.
What is the SMILES notation for [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate?
The canonical SMILES for [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate is CNC(=O)OC(C)(c1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate?
The InChIKey is JQPSHGAEWRXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-10(11(13,14)15,18-9(17)16-2)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate?
[2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate has a molecular weight of 281.66 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1,1,1-trifluoropropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 134095157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).