4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid

C16H10F6O3 — CID 56628976

IUPAC4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F6O3/c17-14(15(18,19)20)16(21,22)25-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(23)24/h1-8,14H,(H,23,24)
InChIKeyJOMVKWLJKJTUOG-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.92
Rot. Bonds5

About 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid

4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid (PubChem CID 56628976) has the molecular formula C16H10F6O3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
PubChem CID56628976
Molecular FormulaC16H10F6O3
Molecular Weight364.24 g/mol
Exact Mass364.05
IUPAC Name4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F6O3/c17-14(15(18,19)20)16(21,22)25-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(23)24/h1-8,14H,(H,23,24)
InChIKeyJOMVKWLJKJTUOG-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]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

2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
4-(1,1,2,3,3,3-hexafluoropropoxy)-2-hydroxybenzoic acid
CID 22971768
3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 56623025
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-carbamoyl-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzamide
CID 160756565
4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]-N-[4-(pyridine-4-carbonyl)phenyl]benzamide
CID 28946954
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(1,1,2,3,3,3-hexafluoropropoxy)benzamide
CID 21203394
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742
(Z)-2-cyano-N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-hydroxybut-2-enamide
CID 150075770
N-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]pyridine-3-carboxamide
CID 21203387
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
CID 122039805

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid (CID 56628976) is 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid?
The InChIKey is JOMVKWLJKJTUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O3/c17-14(15(18,19)20)16(21,22)25-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(23)24/h1-8,14H,(H,23,24).
What are the key properties of 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid?
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid has a molecular weight of 364.24 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid is sourced from PubChem (CID 56628976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).