3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C16H12ClF3O3 — CID 68675820

IUPAC3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)5-6-14(13)23-12-3-1-2-10(8-12)4-7-15(21)22/h1-3,5-6,8-9H,4,7H2,(H,21,22)
InChIKeyKVEYFKWVTVCKMX-UHFFFAOYSA-N
MW344.72 g/mol
LogP5.17
Rot. Bonds5

About 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid

3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 68675820) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID68675820
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)5-6-14(13)23-12-3-1-2-10(8-12)4-7-15(21)22/h1-3,5-6,8-9H,4,7H2,(H,21,22)
InChIKeyKVEYFKWVTVCKMX-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
2-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59803462
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-hydroxybenzoic acid
CID 14554243
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
CID 56997590
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 68675820) is 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is KVEYFKWVTVCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)5-6-14(13)23-12-3-1-2-10(8-12)4-7-15(21)22/h1-3,5-6,8-9H,4,7H2,(H,21,22).
What are the key properties of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 344.72 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 68675820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).