5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

C15H15F6NO3 — CID 2732369

IUPAC5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO3/c1-13(2,7-12(24)25)6-11(23)22-10-4-8(14(16,17)18)3-9(5-10)15(19,20)21/h3-5H,6-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWNVMQFIRNJVNDT-UHFFFAOYSA-N
MW371.28 g/mol
LogP4.55
Rot. Bonds5

About 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2732369) has the molecular formula C15H15F6NO3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2732369
Molecular FormulaC15H15F6NO3
Molecular Weight371.28 g/mol
Exact Mass371.10
IUPAC Name5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F6NO3/c1-13(2,7-12(24)25)6-11(23)22-10-4-8(14(16,17)18)3-9(5-10)15(19,20)21/h3-5H,6-7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWNVMQFIRNJVNDT-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 2732369) is 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is WNVMQFIRNJVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO3/c1-13(2,7-12(24)25)6-11(23)22-10-4-8(14(16,17)18)3-9(5-10)15(19,20)21/h3-5H,6-7H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 371.28 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2732369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).