4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid

C16H20F3NO3 — CID 12850260

IUPAC4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid
SMILESCC(Cc1ccc(CCCC(=O)O)cc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-11(20(2)15(23)16(17,18)19)10-13-8-6-12(7-9-13)4-3-5-14(21)22/h6-9,11H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyWSHJHWIIACKIOK-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.05
Rot. Bonds7

About 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid

4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid (PubChem CID 12850260) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid
PubChem CID12850260
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid
SMILESCC(Cc1ccc(CCCC(=O)O)cc1)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-11(20(2)15(23)16(17,18)19)10-13-8-6-12(7-9-13)4-3-5-14(21)22/h6-9,11H,3-5,10H2,1-2H3,(H,21,22)
InChIKeyWSHJHWIIACKIOK-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid (CID 12850260) is 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid is CC(Cc1ccc(CCCC(=O)O)cc1)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid?
The InChIKey is WSHJHWIIACKIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-11(20(2)15(23)16(17,18)19)10-13-8-6-12(7-9-13)4-3-5-14(21)22/h6-9,11H,3-5,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid?
4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoic acid is sourced from PubChem (CID 12850260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).