2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine

C14H14F3N3 — CID 18992694

IUPAC2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
SMILES[H]/N=c1/c2cc(C(F)(F)F)ccc2nc2n1CCCCC2
InChIInChI=1S/C14H14F3N3/c15-14(16,17)9-5-6-11-10(8-9)13(18)20-7-3-1-2-4-12(20)19-11/h5-6,8,18H,1-4,7H2/b18-13-
InChIKeyQGDMEWLPEJVHLZ-AQTBWJFISA-N
MW281.28 g/mol
LogP3.26
Rot. Bonds

About 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine

2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine (PubChem CID 18992694) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine.

Molecular Properties

Compound Name2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
PubChem CID18992694
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
SMILES[H]/N=c1/c2cc(C(F)(F)F)ccc2nc2n1CCCCC2
InChIInChI=1S/C14H14F3N3/c15-14(16,17)9-5-6-11-10(8-9)13(18)20-7-3-1-2-4-12(20)19-11/h5-6,8,18H,1-4,7H2/b18-13-
InChIKeyQGDMEWLPEJVHLZ-AQTBWJFISA-N
XLogP3.26
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The IUPAC name of 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine (CID 18992694) is 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine.
What is the SMILES notation for 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The canonical SMILES for 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine is [H]/N=c1/c2cc(C(F)(F)F)ccc2nc2n1CCCCC2.
What is the InChIKey of 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The InChIKey is QGDMEWLPEJVHLZ-AQTBWJFISA-N. The full InChI is InChI=1S/C14H14F3N3/c15-14(16,17)9-5-6-11-10(8-9)13(18)20-7-3-1-2-4-12(20)19-11/h5-6,8,18H,1-4,7H2/b18-13-.
What are the key properties of 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine has a molecular weight of 281.28 g/mol, XLogP of 3.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine is sourced from PubChem (CID 18992694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).