4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid

C13H16F3N3O2 — CID 82192990

IUPAC4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-4-1-2-5-9(8)18-12(19-11)17-7-3-6-10(20)21/h1-7H2,(H,20,21)(H,17,18,19)
InChIKeyRJBBHOZWSSMBJH-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.65
Rot. Bonds5

About 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid

4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid (PubChem CID 82192990) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid
PubChem CID82192990
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-4-1-2-5-9(8)18-12(19-11)17-7-3-6-10(20)21/h1-7H2,(H,20,21)(H,17,18,19)
InChIKeyRJBBHOZWSSMBJH-UHFFFAOYSA-N
XLogP2.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid (CID 82192990) is 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid is O=C(O)CCCNc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid?
The InChIKey is RJBBHOZWSSMBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11-8-4-1-2-5-9(8)18-12(19-11)17-7-3-6-10(20)21/h1-7H2,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid?
4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]butanoic acid is sourced from PubChem (CID 82192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).