2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid

C15H18BrFO3 — CID 107540745

IUPAC2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
SMILESCC1CC(C)CC(Oc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H18BrFO3/c1-8-5-9(2)7-10(6-8)20-12-4-3-11(15(18)19)13(16)14(12)17/h3-4,8-10H,5-7H2,1-2H3,(H,18,19)
InChIKeyATIVWNUCKAYSCE-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.49
Rot. Bonds3

About 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid

2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid (PubChem CID 107540745) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
PubChem CID107540745
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Name2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
SMILESCC1CC(C)CC(Oc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C15H18BrFO3/c1-8-5-9(2)7-10(6-8)20-12-4-3-11(15(18)19)13(16)14(12)17/h3-4,8-10H,5-7H2,1-2H3,(H,18,19)
InChIKeyATIVWNUCKAYSCE-UHFFFAOYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid (CID 107540745) is 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid is CC1CC(C)CC(Oc2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
The InChIKey is ATIVWNUCKAYSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-8-5-9(2)7-10(6-8)20-12-4-3-11(15(18)19)13(16)14(12)17/h3-4,8-10H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid?
2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid has a molecular weight of 345.21 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid is sourced from PubChem (CID 107540745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).