3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid

C16H9F7O5 — CID 170201859

IUPAC3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCOc1c(Oc2ccc(C(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H9F7O5/c1-26-13-9(5-4-8(12(13)18)28-16(21,22)23)27-7-3-2-6(14(19)20)11(17)10(7)15(24)25/h2-5,14H,1H3,(H,24,25)
InChIKeyJNJUDHTWCIZCPF-UHFFFAOYSA-N
MW414.23 g/mol
LogP5.30
Rot. Bonds6

About 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid

3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid (PubChem CID 170201859) has the molecular formula C16H9F7O5 and a molecular weight of 414.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
PubChem CID170201859
Molecular FormulaC16H9F7O5
Molecular Weight414.23 g/mol
Exact Mass414.03
IUPAC Name3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCOc1c(Oc2ccc(C(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H9F7O5/c1-26-13-9(5-4-8(12(13)18)28-16(21,22)23)27-7-3-2-6(14(19)20)11(17)10(7)15(24)25/h2-5,14H,1H3,(H,24,25)
InChIKeyJNJUDHTWCIZCPF-UHFFFAOYSA-N
XLogP5.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.23
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406800
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 142516877
6-chloro-2-fluoro-3-(trifluoromethoxy)benzoic acid
CID 10171499
3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid
CID 154645221
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 165015239
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
CID 154644895
4-(difluoromethoxy)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 137406794
1-[4-(difluoromethyl)-3-fluoro-2-methoxyphenyl]ethanone
CID 131332582
2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117331953

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The IUPAC name of 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid (CID 170201859) is 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid.
What is the SMILES notation for 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The canonical SMILES for 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid is COc1c(Oc2ccc(C(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The InChIKey is JNJUDHTWCIZCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7O5/c1-26-13-9(5-4-8(12(13)18)28-16(21,22)23)27-7-3-2-6(14(19)20)11(17)10(7)15(24)25/h2-5,14H,1H3,(H,24,25).
What are the key properties of 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid has a molecular weight of 414.23 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid is sourced from PubChem (CID 170201859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).