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

C12H11F7N2O2 — CID 2264268

IUPACethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F7N2O2/c1-2-23-9(22)21-10(11(14,15)16,12(17,18)19)20-8-6-4-3-5-7(8)13/h3-6,20H,2H2,1H3,(H,21,22)
InChIKeyFUAALAGJAVWZNP-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.80
Rot. Bonds4

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

ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate (PubChem CID 2264268) has the molecular formula C12H11F7N2O2 and a molecular weight of 348.22 g/mol. Its IUPAC name is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
PubChem CID2264268
Molecular FormulaC12H11F7N2O2
Molecular Weight348.22 g/mol
Exact Mass348.07
IUPAC Nameethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate
SMILESCCOC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F7N2O2/c1-2-23-9(22)21-10(11(14,15)16,12(17,18)19)20-8-6-4-3-5-7(8)13/h3-6,20H,2H2,1H3,(H,21,22)
InChIKeyFUAALAGJAVWZNP-UHFFFAOYSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.80
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-(trifluoromethyl)anilino]propan-2-yl]carbamate
CID 2264269
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 7039775
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(1,3-thiazol-2-ylamino)propan-2-yl]carbamate
CID 2264258
methyl 2-ethyl-2-(2-fluoroanilino)butanoate
CID 54890887
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl 2-cyclohexyl-2-(2-fluoroanilino)propanoate
CID 63526274
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate (CID 2264268) is ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate is CCOC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate?
The InChIKey is FUAALAGJAVWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7N2O2/c1-2-23-9(22)21-10(11(14,15)16,12(17,18)19)20-8-6-4-3-5-7(8)13/h3-6,20H,2H2,1H3,(H,21,22).
What are the key properties of ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate?
ethyl N-[1,1,1,3,3,3-hexafluoro-2-(2-fluoroanilino)propan-2-yl]carbamate has a molecular weight of 348.22 g/mol, XLogP of 3.80, 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-fluoroanilino)propan-2-yl]carbamate is sourced from PubChem (CID 2264268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).