1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C16H16F3NO4 — CID 166300771

IUPAC1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)NC(Cc3ccccc3)C(F)(F)F)(C1)C2
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)11(6-10-4-2-1-3-5-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-5,11H,6-9H2,(H,20,21)(H,22,23)
InChIKeySVVQSAVWXJOTQJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.91
Rot. Bonds5

About 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166300771) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166300771
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12COC(C(=O)NC(Cc3ccccc3)C(F)(F)F)(C1)C2
InChIInChI=1S/C16H16F3NO4/c17-16(18,19)11(6-10-4-2-1-3-5-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-5,11H,6-9H2,(H,20,21)(H,22,23)
InChIKeySVVQSAVWXJOTQJ-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid with MolForge

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Related Compounds

N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide
CID 70114999
(1R,5S)-N-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97081865
1-N,1-N'-bis[(2R)-1-hydroxy-1,1,3-triphenylpropan-2-yl]cyclopropane-1,1-dicarboxamide
CID 66923555
3-[(1,1,1-trifluoro-4-phenylbutan-2-yl)carbamoylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 166327783
3-amino-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide;hydrochloride
CID 119801858
1-[(4-thiophen-2-ylphenyl)methylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 167917201
N-[3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065921
1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide
CID 66923415
(2R)-2-(hydroxymethyl)-N-[(2S)-1,1,1-trifluoro-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 97306483
N-(1,1,1-trifluoro-3-phenylpropan-2-yl)morpholine-3-carboxamide;hydrochloride
CID 119801822
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
1-(1,1-dioxothiolan-3-yl)-3-(1,1,1-trifluoro-3-phenylpropan-2-yl)urea
CID 75427492

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166300771) is 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is O=C(O)C12COC(C(=O)NC(Cc3ccccc3)C(F)(F)F)(C1)C2.
What is the InChIKey of 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is SVVQSAVWXJOTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c17-16(18,19)11(6-10-4-2-1-3-5-10)20-12(21)15-7-14(8-15,9-24-15)13(22)23/h1-5,11H,6-9H2,(H,20,21)(H,22,23).
What are the key properties of 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1,1-trifluoro-3-phenylpropan-2-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166300771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).