(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate

C17H21FO2 — CID 2844837

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1F)C2
InChIInChI=1S/C17H21FO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3
InChIKeyRYAPGRCTWCMAIU-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.20
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate (PubChem CID 2844837) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate
PubChem CID2844837
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1F)C2
InChIInChI=1S/C17H21FO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3
InChIKeyRYAPGRCTWCMAIU-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate (CID 2844837) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate is CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate?
The InChIKey is RYAPGRCTWCMAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate has a molecular weight of 276.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-fluorobenzoate is sourced from PubChem (CID 2844837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).