2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid

C12H12F4O3 — CID 79418942

IUPAC2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)Cc1ccc(F)cc1
InChIInChI=1S/C12H12F4O3/c13-10-3-1-8(2-4-10)7-9(11(17)18)5-6-19-12(14,15)16/h1-4,9H,5-7H2,(H,17,18)
InChIKeyBHELDMPIVCBDGV-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.00
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid

2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid (PubChem CID 79418942) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
PubChem CID79418942
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)Cc1ccc(F)cc1
InChIInChI=1S/C12H12F4O3/c13-10-3-1-8(2-4-10)7-9(11(17)18)5-6-19-12(14,15)16/h1-4,9H,5-7H2,(H,17,18)
InChIKeyBHELDMPIVCBDGV-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
CID 104808847
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid (CID 79418942) is 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid is O=C(O)C(CCOC(F)(F)F)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid?
The InChIKey is BHELDMPIVCBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c13-10-3-1-8(2-4-10)7-9(11(17)18)5-6-19-12(14,15)16/h1-4,9H,5-7H2,(H,17,18).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid?
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid has a molecular weight of 280.22 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 79418942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).