3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H18F3NO3 — CID 60949031

IUPAC3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-5-18(7-14(15,16)17)12(19)10-8-3-4-9(6-8)11(10)13(20)21/h3-4,8-11H,2,5-7H2,1H3,(H,20,21)
InChIKeyZRIDNTMAWNPQKC-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.31
Rot. Bonds5

About 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60949031) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60949031
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C14H18F3NO3/c1-2-5-18(7-14(15,16)17)12(19)10-8-3-4-9(6-8)11(10)13(20)21/h3-4,8-11H,2,5-7H2,1H3,(H,20,21)
InChIKeyZRIDNTMAWNPQKC-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60949031) is 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZRIDNTMAWNPQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-2-5-18(7-14(15,16)17)12(19)10-8-3-4-9(6-8)11(10)13(20)21/h3-4,8-11H,2,5-7H2,1H3,(H,20,21).
What are the key properties of 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60949031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).