3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid

C10H6F6O3 — CID 102823742

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H6F6O3/c11-9(12,13)8(10(14,15)16)19-6-3-1-2-5(4-6)7(17)18/h1-4,8H,(H,17,18)
InChIKeyJAIBRDPKAZCGHT-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.26
Rot. Bonds3

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid (PubChem CID 102823742) has the molecular formula C10H6F6O3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
PubChem CID102823742
Molecular FormulaC10H6F6O3
Molecular Weight288.14 g/mol
Exact Mass288.02
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
SMILESO=C(O)c1cccc(OC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H6F6O3/c11-9(12,13)8(10(14,15)16)19-6-3-1-2-5(4-6)7(17)18/h1-4,8H,(H,17,18)
InChIKeyJAIBRDPKAZCGHT-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]phthalic acid
CID 150408794
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzaldehyde
CID 102722458
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
CID 91880502
3-iodosulfanyloxybenzoic acid
CID 143814141
3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
CID 162305453
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
3-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 56986321
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid (CID 102823742) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid is O=C(O)c1cccc(OC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
The InChIKey is JAIBRDPKAZCGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O3/c11-9(12,13)8(10(14,15)16)19-6-3-1-2-5(4-6)7(17)18/h1-4,8H,(H,17,18).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid has a molecular weight of 288.14 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 102823742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).