3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C18H19F2NO3 — CID 2933449

IUPAC3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)Nc1cc(F)ccc1F)C2C(=O)O
InChIInChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKAEWQPOVWLJIJJ-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.60
Rot. Bonds3

About 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2933449) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2933449
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)Nc1cc(F)ccc1F)C2C(=O)O
InChIInChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKAEWQPOVWLJIJJ-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 2933449) is 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)Nc1cc(F)ccc1F)C2C(=O)O.
What is the InChIKey of 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KAEWQPOVWLJIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-8(2)14-10-4-5-11(14)16(18(23)24)15(10)17(22)21-13-7-9(19)3-6-12(13)20/h3,6-7,10-11,15-16H,4-5H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2933449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).