2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate

C12H13Cl3N2O2 — CID 174804103

IUPAC2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate
SMILESNC1CC1c1ccc(NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H13Cl3N2O2/c13-12(14,15)6-19-11(18)17-8-3-1-7(2-4-8)9-5-10(9)16/h1-4,9-10H,5-6,16H2,(H,17,18)
InChIKeyOQPVSTLPCBYREW-UHFFFAOYSA-N
MW323.61 g/mol
LogP3.42
Rot. Bonds3

About 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate

2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate (PubChem CID 174804103) has the molecular formula C12H13Cl3N2O2 and a molecular weight of 323.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate
PubChem CID174804103
Molecular FormulaC12H13Cl3N2O2
Molecular Weight323.61 g/mol
Exact Mass322.00
IUPAC Name2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate
SMILESNC1CC1c1ccc(NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H13Cl3N2O2/c13-12(14,15)6-19-11(18)17-8-3-1-7(2-4-8)9-5-10(9)16/h1-4,9-10H,5-6,16H2,(H,17,18)
InChIKeyOQPVSTLPCBYREW-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate (CID 174804103) is 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate is NC1CC1c1ccc(NC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate?
The InChIKey is OQPVSTLPCBYREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O2/c13-12(14,15)6-19-11(18)17-8-3-1-7(2-4-8)9-5-10(9)16/h1-4,9-10H,5-6,16H2,(H,17,18).
What are the key properties of 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate?
2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate has a molecular weight of 323.61 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[4-(2-aminocyclopropyl)phenyl]carbamate is sourced from PubChem (CID 174804103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).