4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C16H22F3NO3 — CID 146152326

IUPAC4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NC(CC(F)(F)F)C3CC3)(CC1)CC2
InChIInChI=1S/C16H22F3NO3/c17-16(18,19)9-11(10-1-2-10)20-12(21)14-3-6-15(7-4-14,8-5-14)13(22)23/h10-11H,1-9H2,(H,20,21)(H,22,23)
InChIKeyRRRYXGCSWJRFCU-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.26
Rot. Bonds5

About 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 146152326) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID146152326
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)NC(CC(F)(F)F)C3CC3)(CC1)CC2
InChIInChI=1S/C16H22F3NO3/c17-16(18,19)9-11(10-1-2-10)20-12(21)14-3-6-15(7-4-14,8-5-14)13(22)23/h10-11H,1-9H2,(H,20,21)(H,22,23)
InChIKeyRRRYXGCSWJRFCU-UHFFFAOYSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 146152326) is 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)NC(CC(F)(F)F)C3CC3)(CC1)CC2.
What is the InChIKey of 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is RRRYXGCSWJRFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c17-16(18,19)9-11(10-1-2-10)20-12(21)14-3-6-15(7-4-14,8-5-14)13(22)23/h10-11H,1-9H2,(H,20,21)(H,22,23).
What are the key properties of 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 333.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyl-3,3,3-trifluoropropyl)carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 146152326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).