2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid

C16H21FO3 — CID 5345976

IUPAC2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
SMILESCCC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H21FO3/c1-3-15(2)11-16(8-9-20-15,10-14(18)19)12-4-6-13(17)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyRMZGDUOTDZVLFS-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid

2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid (PubChem CID 5345976) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
PubChem CID5345976
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid
SMILESCCC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C16H21FO3/c1-3-15(2)11-16(8-9-20-15,10-14(18)19)12-4-6-13(17)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyRMZGDUOTDZVLFS-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid?
The IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid (CID 5345976) is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid is CCC1(C)CC(CC(=O)O)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid?
The InChIKey is RMZGDUOTDZVLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-3-15(2)11-16(8-9-20-15,10-14(18)19)12-4-6-13(17)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid?
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid has a molecular weight of 280.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]acetic acid is sourced from PubChem (CID 5345976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).