1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate

C6H9ClF3NO2 — CID 107896060

IUPAC1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(CCl)OC(=O)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO2/c1-4(2-7)13-5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyIOIFKRABVAWCSV-UHFFFAOYSA-N
MW219.59 g/mol
LogP1.90
Rot. Bonds3

About 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate

1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 107896060) has the molecular formula C6H9ClF3NO2 and a molecular weight of 219.59 g/mol. Its IUPAC name is 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID107896060
Molecular FormulaC6H9ClF3NO2
Molecular Weight219.59 g/mol
Exact Mass219.03
IUPAC Name1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(CCl)OC(=O)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO2/c1-4(2-7)13-5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyIOIFKRABVAWCSV-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.59
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate (CID 107896060) is 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate is CC(CCl)OC(=O)NCC(F)(F)F.
What is the InChIKey of 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is IOIFKRABVAWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO2/c1-4(2-7)13-5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 219.59 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 107896060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).