3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

C10H5F7O3 — CID 56623025

IUPAC3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H5F7O3/c11-5-3-4(7(18)19)1-2-6(5)20-10(16,17)8(12)9(13,14)15/h1-3,8H,(H,18,19)
InChIKeyDPERNXJYCRFRHD-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.40
Rot. Bonds4

About 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (PubChem CID 56623025) has the molecular formula C10H5F7O3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
PubChem CID56623025
Molecular FormulaC10H5F7O3
Molecular Weight306.13 g/mol
Exact Mass306.01
IUPAC Name3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H5F7O3/c11-5-3-4(7(18)19)1-2-6(5)20-10(16,17)8(12)9(13,14)15/h1-3,8H,(H,18,19)
InChIKeyDPERNXJYCRFRHD-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
[2-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-phenylmethanone
CID 19821213
2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 139617721
2,4-difluoro-5-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 154508456
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
4-(1,1,2,3,3,3-hexafluoropropoxy)-2-hydroxybenzoic acid
CID 22971768
3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-chloro-3-fluorobenzoic acid
CID 2736536
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The IUPAC name of 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid (CID 56623025) is 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
The InChIKey is DPERNXJYCRFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O3/c11-5-3-4(7(18)19)1-2-6(5)20-10(16,17)8(12)9(13,14)15/h1-3,8H,(H,18,19).
What are the key properties of 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid?
3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid has a molecular weight of 306.13 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid is sourced from PubChem (CID 56623025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).