3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H16F3NO3 — CID 115515744

IUPAC3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)4-1-5-17-11(18)9-7-2-3-8(6-7)10(9)12(19)20/h2-3,7-10H,1,4-6H2,(H,17,18)(H,19,20)
InChIKeyPCNPCLSHTFRXRP-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.97
Rot. Bonds5

About 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 115515744) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID115515744
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)4-1-5-17-11(18)9-7-2-3-8(6-7)10(9)12(19)20/h2-3,7-10H,1,4-6H2,(H,17,18)(H,19,20)
InChIKeyPCNPCLSHTFRXRP-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Pyrrolidine-1-carbonyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148333
N-(2-aminoethyl)bicyclo(2.2.1)hept-5-ene-2-carboxamide; trifluoroacetic acid
CID 165657970
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-(Azepan-1-ylcarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933650
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 115515744) is 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PCNPCLSHTFRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)4-1-5-17-11(18)9-7-2-3-8(6-7)10(9)12(19)20/h2-3,7-10H,1,4-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 115515744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).