3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid

C16H12F4O3 — CID 160556906

IUPAC3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)cc2F)cc1)C(F)(F)F
InChIInChI=1S/C16H12F4O3/c1-9(16(18,19)20)10-2-5-12(6-3-10)23-14-7-4-11(15(21)22)8-13(14)17/h2-9H,1H3,(H,21,22)
InChIKeyQYUOFKALXNLILR-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.98
Rot. Bonds4

About 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid

3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid (PubChem CID 160556906) has the molecular formula C16H12F4O3 and a molecular weight of 328.26 g/mol. Its IUPAC name is 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
PubChem CID160556906
Molecular FormulaC16H12F4O3
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Name3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)cc2F)cc1)C(F)(F)F
InChIInChI=1S/C16H12F4O3/c1-9(16(18,19)20)10-2-5-12(6-3-10)23-14-7-4-11(15(21)22)8-13(14)17/h2-9H,1H3,(H,21,22)
InChIKeyQYUOFKALXNLILR-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(4-hydroxyphenoxy)benzoic acid
CID 165360541
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
3-fluoro-4-[4-(2-hydroxyethyl)phenoxy]benzoic acid
CID 104629499
N,N-dimethyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzamide
CID 158611008
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
CID 63460686
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 56623025
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
N-hydroxy-6-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]pyridine-3-carboxamide
CID 162609023
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid (CID 160556906) is 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid is CC(c1ccc(Oc2ccc(C(=O)O)cc2F)cc1)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid?
The InChIKey is QYUOFKALXNLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O3/c1-9(16(18,19)20)10-2-5-12(6-3-10)23-14-7-4-11(15(21)22)8-13(14)17/h2-9H,1H3,(H,21,22).
What are the key properties of 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid?
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid has a molecular weight of 328.26 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid is sourced from PubChem (CID 160556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).