5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid

C18H13F5O3 — CID 163361486

IUPAC5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C2(F)CC2)cc1C(=O)O
InChIInChI=1S/C18H13F5O3/c1-9-6-10(19)2-3-14(9)26-15-8-13(18(21,22)23)12(17(20)4-5-17)7-11(15)16(24)25/h2-3,6-8H,4-5H2,1H3,(H,24,25)
InChIKeyXEZUHNSDZZZGSC-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.60
Rot. Bonds4

About 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid

5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid (PubChem CID 163361486) has the molecular formula C18H13F5O3 and a molecular weight of 372.29 g/mol. Its IUPAC name is 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid
PubChem CID163361486
Molecular FormulaC18H13F5O3
Molecular Weight372.29 g/mol
Exact Mass372.08
IUPAC Name5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C2(F)CC2)cc1C(=O)O
InChIInChI=1S/C18H13F5O3/c1-9-6-10(19)2-3-14(9)26-15-8-13(18(21,22)23)12(17(20)4-5-17)7-11(15)16(24)25/h2-3,6-8H,4-5H2,1H3,(H,24,25)
InChIKeyXEZUHNSDZZZGSC-UHFFFAOYSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)-5-[[1-(1-trimethylsilyloxycyclopropyl)cyclohexa-2,4-diene-1-carbonyl]amino]benzoic acid
CID 163361309
4-(4-fluoro-2-methylphenoxy)-2-(trifluoromethyl)-5-(1-trimethylsilyloxycyclopropyl)benzamide;methyl 2-fluorobenzoate
CID 175593065
4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
CID 162720888
5-bromo-3-(4-fluoro-2-methylphenoxy)pyridine-2-carboxylic acid
CID 114203062
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324

Frequently Asked Questions

What is the IUPAC name of 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid (CID 163361486) is 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(C2(F)CC2)cc1C(=O)O.
What is the InChIKey of 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid?
The InChIKey is XEZUHNSDZZZGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O3/c1-9-6-10(19)2-3-14(9)26-15-8-13(18(21,22)23)12(17(20)4-5-17)7-11(15)16(24)25/h2-3,6-8H,4-5H2,1H3,(H,24,25).
What are the key properties of 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid?
5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid has a molecular weight of 372.29 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluorocyclopropyl)-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 163361486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).