ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid

C22H19F3O3 — CID 169108803

IUPACethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13F3O3.C2H6/c21-20(22,23)15-9-11-16(12-10-15)26-18-4-2-1-3-17(18)13-5-7-14(8-6-13)19(24)25;1-2/h1-12H,(H,24,25);1-2H3
InChIKeyAKRPVLXEJZKYNQ-UHFFFAOYSA-N
MW388.39 g/mol
LogP6.89
Rot. Bonds4

About ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid

ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid (PubChem CID 169108803) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
PubChem CID169108803
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Nameethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
SMILESCC.O=C(O)c1ccc(-c2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13F3O3.C2H6/c21-20(22,23)15-9-11-16(12-10-15)26-18-4-2-1-3-17(18)13-5-7-14(8-6-13)19(24)25;1-2/h1-12H,(H,24,25);1-2H3
InChIKeyAKRPVLXEJZKYNQ-UHFFFAOYSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl-[4-[2-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]phosphane
CID 170094465
4-[2-[3-fluoro-4-(2-methylpyrimidin-5-yl)phenyl]phenoxy]benzoic acid
CID 118603113
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
4-(2,6-diphenylphenoxy)benzoic acid
CID 139330345
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
2-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzene-1,4-diol
CID 174418680
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
2-(2-phenylphenoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46423310
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
N-[(2-phenoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 4256712

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The IUPAC name of ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid (CID 169108803) is ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid.
What is the SMILES notation for ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The canonical SMILES for ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid is CC.O=C(O)c1ccc(-c2ccccc2Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
The InChIKey is AKRPVLXEJZKYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3.C2H6/c21-20(22,23)15-9-11-16(12-10-15)26-18-4-2-1-3-17(18)13-5-7-14(8-6-13)19(24)25;1-2/h1-12H,(H,24,25);1-2H3.
What are the key properties of ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid?
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid has a molecular weight of 388.39 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid is sourced from PubChem (CID 169108803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).