ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C13H14F6N2O2 — CID 2264273

IUPACethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2O2/c1-2-23-10(22)21-11(12(14,15)16,13(17,18)19)20-8-9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3,(H,21,22)
InChIKeyXQESSBLXYVACCT-UHFFFAOYSA-N
MW344.26 g/mol
LogP3.34
Rot. Bonds5

About ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 2264273) has the molecular formula C13H14F6N2O2 and a molecular weight of 344.26 g/mol. Its IUPAC name is ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID2264273
Molecular FormulaC13H14F6N2O2
Molecular Weight344.26 g/mol
Exact Mass344.10
IUPAC Nameethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2O2/c1-2-23-10(22)21-11(12(14,15)16,13(17,18)19)20-8-9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3,(H,21,22)
InChIKeyXQESSBLXYVACCT-UHFFFAOYSA-N
XLogP3.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (CID 2264273) is ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is CCOC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is XQESSBLXYVACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2O2/c1-2-23-10(22)21-11(12(14,15)16,13(17,18)19)20-8-9-6-4-3-5-7-9/h3-7,20H,2,8H2,1H3,(H,21,22).
What are the key properties of ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 344.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 2264273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).