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

C17H12F4O6 — CID 175010302

IUPAC2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1OCc1ccc(C=O)c(F)c1C(=O)O
InChIInChI=1S/C17H12F4O6/c1-25-13-6-11(27-17(19,20)21)4-5-12(13)26-8-10-3-2-9(7-22)15(18)14(10)16(23)24/h2-7H,8H2,1H3,(H,23,24)
InChIKeyDHLPHMPBPLYENA-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.82
Rot. Bonds7

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

2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid (PubChem CID 175010302) has the molecular formula C17H12F4O6 and a molecular weight of 388.27 g/mol. Its IUPAC name is 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
PubChem CID175010302
Molecular FormulaC17H12F4O6
Molecular Weight388.27 g/mol
Exact Mass388.06
IUPAC Name2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1OCc1ccc(C=O)c(F)c1C(=O)O
InChIInChI=1S/C17H12F4O6/c1-25-13-6-11(27-17(19,20)21)4-5-12(13)26-8-10-3-2-9(7-22)15(18)14(10)16(23)24/h2-7H,8H2,1H3,(H,23,24)
InChIKeyDHLPHMPBPLYENA-UHFFFAOYSA-N
XLogP3.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
2-(methoxymethoxy)-4-(trifluoromethoxy)benzaldehyde
CID 53465447
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid
CID 175008778
4-(difluoromethoxy)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 137406794
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816
3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanal
CID 134621524
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
4-(methoxymethoxy)-2-(trifluoromethoxy)benzaldehyde
CID 164896154
2-fluoro-6-methoxy-3-(methoxymethyl)benzoic acid
CID 117305010

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid (CID 175010302) is 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid is COc1cc(OC(F)(F)F)ccc1OCc1ccc(C=O)c(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is DHLPHMPBPLYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4O6/c1-25-13-6-11(27-17(19,20)21)4-5-12(13)26-8-10-3-2-9(7-22)15(18)14(10)16(23)24/h2-7H,8H2,1H3,(H,23,24).
What are the key properties of 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid?
2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 388.27 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 175010302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).