2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid

C28H18F6O4 — CID 91671383

IUPAC2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H18F6O4/c29-27(30,31)21-9-1-17(2-10-21)19-5-13-23(14-6-19)37-26(25(35)36)38-24-15-7-20(8-16-24)18-3-11-22(12-4-18)28(32,33)34/h1-16,26H,(H,35,36)
InChIKeyFSUBBMAXGISASM-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.93
Rot. Bonds7

About 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid

2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 91671383) has the molecular formula C28H18F6O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID91671383
Molecular FormulaC28H18F6O4
Molecular Weight532.44 g/mol
Exact Mass532.11
IUPAC Name2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H18F6O4/c29-27(30,31)21-9-1-17(2-10-21)19-5-13-23(14-6-19)37-26(25(35)36)38-24-15-7-20(8-16-24)18-3-11-22(12-4-18)28(32,33)34/h1-16,26H,(H,35,36)
InChIKeyFSUBBMAXGISASM-UHFFFAOYSA-N
XLogP7.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
(2R)-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]propanoic acid
CID 143039243
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
CID 87618291
CID 87618291
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 91671383) is 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid is O=C(O)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is FSUBBMAXGISASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6O4/c29-27(30,31)21-9-1-17(2-10-21)19-5-13-23(14-6-19)37-26(25(35)36)38-24-15-7-20(8-16-24)18-3-11-22(12-4-18)28(32,33)34/h1-16,26H,(H,35,36).
What are the key properties of 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 532.44 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 91671383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).