3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid

C16H21FO3 — CID 170686633

IUPAC3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
SMILESCC(C)(C)C1(Oc2cc(C(=O)O)ccc2F)CCCC1
InChIInChI=1S/C16H21FO3/c1-15(2,3)16(8-4-5-9-16)20-13-10-11(14(18)19)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLFUKGWYCBZQYQK-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.26
Rot. Bonds3

About 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid

3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid (PubChem CID 170686633) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
PubChem CID170686633
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
SMILESCC(C)(C)C1(Oc2cc(C(=O)O)ccc2F)CCCC1
InChIInChI=1S/C16H21FO3/c1-15(2,3)16(8-4-5-9-16)20-13-10-11(14(18)19)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLFUKGWYCBZQYQK-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid?
The IUPAC name of 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid (CID 170686633) is 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid?
The canonical SMILES for 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid is CC(C)(C)C1(Oc2cc(C(=O)O)ccc2F)CCCC1.
What is the InChIKey of 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid?
The InChIKey is LFUKGWYCBZQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-15(2,3)16(8-4-5-9-16)20-13-10-11(14(18)19)6-7-12(13)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid?
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid is sourced from PubChem (CID 170686633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).