5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid

C18H17F3O3 — CID 68891418

IUPAC5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O3/c19-18(20,21)24-16-11-9-15(10-12-16)14-7-5-13(6-8-14)3-1-2-4-17(22)23/h5-12H,1-4H2,(H,22,23)
InChIKeyRBHDBVLXBVOSOU-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.05
Rot. Bonds7

About 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid

5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid (PubChem CID 68891418) has the molecular formula C18H17F3O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
PubChem CID68891418
Molecular FormulaC18H17F3O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC Name5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O3/c19-18(20,21)24-16-11-9-15(10-12-16)14-7-5-13(6-8-14)3-1-2-4-17(22)23/h5-12H,1-4H2,(H,22,23)
InChIKeyRBHDBVLXBVOSOU-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanamide
CID 155345859
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 162216346
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
CID 135073601
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
7-(4-iodophenyl)heptanoic acid
CID 177483295
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid (CID 68891418) is 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid is O=C(O)CCCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid?
The InChIKey is RBHDBVLXBVOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c19-18(20,21)24-16-11-9-15(10-12-16)14-7-5-13(6-8-14)3-1-2-4-17(22)23/h5-12H,1-4H2,(H,22,23).
What are the key properties of 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid?
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid has a molecular weight of 338.33 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 68891418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).