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

C11H12F3N3O2 — CID 82192836

IUPAC2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)15-5-8(18)19/h1-5H2,(H,18,19)(H,15,16,17)
InChIKeyLWTYKIZCECWKPV-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.87
Rot. Bonds3

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

2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid (PubChem CID 82192836) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
PubChem CID82192836
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)15-5-8(18)19/h1-5H2,(H,18,19)(H,15,16,17)
InChIKeyLWTYKIZCECWKPV-UHFFFAOYSA-N
XLogP1.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid (CID 82192836) is 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid is O=C(O)CNc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
The InChIKey is LWTYKIZCECWKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)9-6-3-1-2-4-7(6)16-10(17-9)15-5-8(18)19/h1-5H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid?
2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid has a molecular weight of 275.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]acetic acid is sourced from PubChem (CID 82192836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).