(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate

C17H23FO2 — CID 81479032

IUPAC(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1F
InChIInChI=1S/C17H23FO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10H2,1-4H3
InChIKeyIZZPMAPVYRKVDY-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.51
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate

(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate (PubChem CID 81479032) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
PubChem CID81479032
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
SMILESCc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1F
InChIInChI=1S/C17H23FO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10H2,1-4H3
InChIKeyIZZPMAPVYRKVDY-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate (CID 81479032) is (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate is Cc1cccc(C(=O)OC2CC(C)CC(C)(C)C2)c1F.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate?
The InChIKey is IZZPMAPVYRKVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11-8-13(10-17(3,4)9-11)20-16(19)14-7-5-6-12(2)15(14)18/h5-7,11,13H,8-10H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate?
(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate has a molecular weight of 278.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate is sourced from PubChem (CID 81479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).