4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid

C16H12F4O3 — CID 177238209

IUPAC4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(C(F)F)cc1-c1cc(C(F)F)ccc1C(=O)O
InChIInChI=1S/C16H12F4O3/c1-23-13-5-3-9(15(19)20)7-12(13)11-6-8(14(17)18)2-4-10(11)16(21)22/h2-7,14-15H,1H3,(H,21,22)
InChIKeyKPMUXIAZCKJXFJ-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.94
Rot. Bonds5

About 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid

4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid (PubChem CID 177238209) has the molecular formula C16H12F4O3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
PubChem CID177238209
Molecular FormulaC16H12F4O3
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Name4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
SMILESCOc1ccc(C(F)F)cc1-c1cc(C(F)F)ccc1C(=O)O
InChIInChI=1S/C16H12F4O3/c1-23-13-5-3-9(15(19)20)7-12(13)11-6-8(14(17)18)2-4-10(11)16(21)22/h2-7,14-15H,1H3,(H,21,22)
InChIKeyKPMUXIAZCKJXFJ-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891
2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
CID 177237992
2-bromo-1-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-one
CID 134619123
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
1-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 84680200
1-[5-(difluoromethyl)-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117330012
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
[5-(difluoromethyl)-2-methoxyphenyl]-pyridin-4-ylmethanone
CID 134627644
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid (CID 177238209) is 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid is COc1ccc(C(F)F)cc1-c1cc(C(F)F)ccc1C(=O)O.
What is the InChIKey of 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid?
The InChIKey is KPMUXIAZCKJXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O3/c1-23-13-5-3-9(15(19)20)7-12(13)11-6-8(14(17)18)2-4-10(11)16(21)22/h2-7,14-15H,1H3,(H,21,22).
What are the key properties of 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid?
4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid has a molecular weight of 328.26 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 177238209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).