ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate

C13H11F9N2O2 — CID 2264269

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F9N2O2/c1-2-26-9(25)24-11(12(17,18)19,13(20,21)22)23-8-6-4-3-5-7(8)10(14,15)16/h3-6,23H,2H2,1H3,(H,24,25)
InChIKeyPYGHAHPMPQIKEV-UHFFFAOYSA-N
MW398.23 g/mol
LogP4.68
Rot. Bonds4

About ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate

ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate (PubChem CID 2264269) has the molecular formula C13H11F9N2O2 and a molecular weight of 398.23 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
PubChem CID2264269
Molecular FormulaC13H11F9N2O2
Molecular Weight398.23 g/mol
Exact Mass398.07
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11F9N2O2/c1-2-26-9(25)24-11(12(17,18)19,13(20,21)22)23-8-6-4-3-5-7(8)10(14,15)16/h3-6,23H,2H2,1H3,(H,24,25)
InChIKeyPYGHAHPMPQIKEV-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 54.68
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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Related Compounds

ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
CID 2264268
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
2-methyl-2-[2-(trifluoromethyl)anilino]propanamide
CID 62312755
ethyl N-[6-[2-(trifluoromethyl)anilino]-3-pyridinyl]carbamate
CID 113020178
ethyl N-[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]carbamate
CID 113034834
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate
CID 2264258
ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate
CID 166437726
N-[1,1,1,3,3,3-hexafluoro-2-(2-methylanilino)propan-2-yl]-2-methylpropanamide
CID 16763847

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate (CID 2264269) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate is CCOC(=O)NC(Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The InChIKey is PYGHAHPMPQIKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F9N2O2/c1-2-26-9(25)24-11(12(17,18)19,13(20,21)22)23-8-6-4-3-5-7(8)10(14,15)16/h3-6,23H,2H2,1H3,(H,24,25).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate has a molecular weight of 398.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 2264269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).