[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine

C17H18F3N3 — CID 172563770

IUPAC[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine
SMILESCc1nc(-c2ccc(CN)cc2)nc2c1CC(C(F)(F)F)CC2
InChIInChI=1S/C17H18F3N3/c1-10-14-8-13(17(18,19)20)6-7-15(14)23-16(22-10)12-4-2-11(9-21)3-5-12/h2-5,13H,6-9,21H2,1H3
InChIKeyBZLQESWSTIALBF-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.58
Rot. Bonds2

About [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine

[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine (PubChem CID 172563770) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine
PubChem CID172563770
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine
SMILESCc1nc(-c2ccc(CN)cc2)nc2c1CC(C(F)(F)F)CC2
InChIInChI=1S/C17H18F3N3/c1-10-14-8-13(17(18,19)20)6-7-15(14)23-16(22-10)12-4-2-11(9-21)3-5-12/h2-5,13H,6-9,21H2,1H3
InChIKeyBZLQESWSTIALBF-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine (CID 172563770) is [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine is Cc1nc(-c2ccc(CN)cc2)nc2c1CC(C(F)(F)F)CC2.
What is the InChIKey of [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine?
The InChIKey is BZLQESWSTIALBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c1-10-14-8-13(17(18,19)20)6-7-15(14)23-16(22-10)12-4-2-11(9-21)3-5-12/h2-5,13H,6-9,21H2,1H3.
What are the key properties of [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine?
[4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine has a molecular weight of 321.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]methanamine is sourced from PubChem (CID 172563770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).