[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate

C16H18F3NO3 — CID 42900734

IUPAC[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate
SMILESCC(OC(=O)C1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(23-15(22)11-5-2-3-6-11)14(21)20-13-8-4-7-12(9-13)16(17,18)19/h4,7-11H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyDOGQHGIFYQLADD-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.77
Rot. Bonds4

About [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate

[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate (PubChem CID 42900734) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate
PubChem CID42900734
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate
SMILESCC(OC(=O)C1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(23-15(22)11-5-2-3-6-11)14(21)20-13-8-4-7-12(9-13)16(17,18)19/h4,7-11H,2-3,5-6H2,1H3,(H,20,21)
InChIKeyDOGQHGIFYQLADD-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 24662026
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate?
The IUPAC name of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate (CID 42900734) is [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate.
What is the SMILES notation for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate?
The canonical SMILES for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate is CC(OC(=O)C1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate?
The InChIKey is DOGQHGIFYQLADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10(23-15(22)11-5-2-3-6-11)14(21)20-13-8-4-7-12(9-13)16(17,18)19/h4,7-11H,2-3,5-6H2,1H3,(H,20,21).
What are the key properties of [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate?
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 42900734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).