2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride

C11H12ClF3N2O2 — CID 71756027

IUPAC2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)O)CC2.Cl
InChIInChI=1S/C11H11F3N2O2.ClH/c1-5-15-8-3-2-6(10(17)18)4-7(8)9(16-5)11(12,13)14;/h6H,2-4H2,1H3,(H,17,18);1H
InChIKeyAQFMIHXKUJNSPE-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.42
Rot. Bonds1

About 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride

2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride (PubChem CID 71756027) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride
PubChem CID71756027
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride
SMILESCc1nc2c(c(C(F)(F)F)n1)CC(C(=O)O)CC2.Cl
InChIInChI=1S/C11H11F3N2O2.ClH/c1-5-15-8-3-2-6(10(17)18)4-7(8)9(16-5)11(12,13)14;/h6H,2-4H2,1H3,(H,17,18);1H
InChIKeyAQFMIHXKUJNSPE-UHFFFAOYSA-N
XLogP2.42
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride (CID 71756027) is 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride is Cc1nc2c(c(C(F)(F)F)n1)CC(C(=O)O)CC2.Cl.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride?
The InChIKey is AQFMIHXKUJNSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2.ClH/c1-5-15-8-3-2-6(10(17)18)4-7(8)9(16-5)11(12,13)14;/h6H,2-4H2,1H3,(H,17,18);1H.
What are the key properties of 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride?
2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride has a molecular weight of 296.68 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 71756027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).