2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate

C12H13ClF3NO2 — CID 61067664

IUPAC2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClF3NO2/c1-2-10(8-4-3-5-9(13)6-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyRGDCJTVJZQZSHH-UHFFFAOYSA-N
MW295.69 g/mol
LogP4.08
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate

2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate (PubChem CID 61067664) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate
PubChem CID61067664
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClF3NO2/c1-2-10(8-4-3-5-9(13)6-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18)
InChIKeyRGDCJTVJZQZSHH-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate (CID 61067664) is 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate is CCC(NC(=O)OCC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate?
The InChIKey is RGDCJTVJZQZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-10(8-4-3-5-9(13)6-8)17-11(18)19-7-12(14,15)16/h3-6,10H,2,7H2,1H3,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate?
2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate has a molecular weight of 295.69 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(3-chlorophenyl)propyl]carbamate is sourced from PubChem (CID 61067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).