5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid

C14H12ClFO3 — CID 123473160

IUPAC5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid
SMILESCC12C3CC(Oc4cc(F)c(C(=O)O)cc4Cl)C1C32
InChIInChI=1S/C14H12ClFO3/c1-14-6-3-10(12(14)11(6)14)19-9-4-8(16)5(13(17)18)2-7(9)15/h2,4,6,10-12H,3H2,1H3,(H,17,18)
InChIKeyIEWSJAMSHHISOO-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.21
Rot. Bonds3

About 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid

5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid (PubChem CID 123473160) has the molecular formula C14H12ClFO3 and a molecular weight of 282.70 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid
PubChem CID123473160
Molecular FormulaC14H12ClFO3
Molecular Weight282.70 g/mol
Exact Mass282.05
IUPAC Name5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid
SMILESCC12C3CC(Oc4cc(F)c(C(=O)O)cc4Cl)C1C32
InChIInChI=1S/C14H12ClFO3/c1-14-6-3-10(12(14)11(6)14)19-9-4-8(16)5(13(17)18)2-7(9)15/h2,4,6,10-12H,3H2,1H3,(H,17,18)
InChIKeyIEWSJAMSHHISOO-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid with MolForge

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Related Compounds

5-chloro-2-fluoro-4-[(5-methoxy-2-adamantyl)oxy]benzoic acid
CID 90016388
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
5-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-2-fluorobenzoic acid
CID 122485893
4-(6-bicyclo[3.1.0]hexanylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 140665983
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973
methyl 4-(4-carbamoyl-2-chloro-5-fluorophenoxy)adamantane-1-carboxylate
CID 123795595
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
CID 122699924
tert-butyl 5-chloro-2-fluoro-4-[[2-(1-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]benzoate
CID 144849891
5-chloro-4-[[6-cyclopropyl-2-(1,1-difluoroethoxy)-3-pyridinyl]oxy]-2-fluorobenzoic acid
CID 66669017
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid (CID 123473160) is 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid is CC12C3CC(Oc4cc(F)c(C(=O)O)cc4Cl)C1C32.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid?
The InChIKey is IEWSJAMSHHISOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFO3/c1-14-6-3-10(12(14)11(6)14)19-9-4-8(16)5(13(17)18)2-7(9)15/h2,4,6,10-12H,3H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid?
5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid has a molecular weight of 282.70 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1-methyl-3-tricyclo[3.1.0.02,6]hexanyl)oxy]benzoic acid is sourced from PubChem (CID 123473160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).