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

C10H9F3N2O2 — CID 83825226

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9-14-6-4-2-1-3-5(6)7(15-9)8(16)17/h1-4H2,(H,16,17)
InChIKeyRLMFKFGARKPYPD-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.07
Rot. Bonds1

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

2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid (PubChem CID 83825226) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
PubChem CID83825226
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
SMILESO=C(O)c1nc(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)9-14-6-4-2-1-3-5(6)7(15-9)8(16)17/h1-4H2,(H,16,17)
InChIKeyRLMFKFGARKPYPD-UHFFFAOYSA-N
XLogP2.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid (CID 83825226) is 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid is O=C(O)c1nc(C(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid?
The InChIKey is RLMFKFGARKPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)9-14-6-4-2-1-3-5(6)7(15-9)8(16)17/h1-4H2,(H,16,17).
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid?
2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid has a molecular weight of 246.19 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid is sourced from PubChem (CID 83825226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).