3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

C14H14F3N3O2 — CID 20998405

IUPAC3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCC(C)C(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H14F3N3O2/c1-7(2)10(12(21)22)19-11-8-5-3-4-6-9(8)18-13(20-11)14(15,16)17/h3-7,10H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyFMAYYYLDAXYSFK-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.17
Rot. Bonds4

About 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 20998405) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
PubChem CID20998405
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
SMILESCC(C)C(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H14F3N3O2/c1-7(2)10(12(21)22)19-11-8-5-3-4-6-9(8)18-13(20-11)14(15,16)17/h3-7,10H,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyFMAYYYLDAXYSFK-UHFFFAOYSA-N
XLogP3.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (CID 20998405) is 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is CC(C)C(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
The InChIKey is FMAYYYLDAXYSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-7(2)10(12(21)22)19-11-8-5-3-4-6-9(8)18-13(20-11)14(15,16)17/h3-7,10H,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?
3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 313.28 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 20998405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).