5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

C9H7BrClF3N2 — CID 19744191

IUPAC5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)(F)c1nc(Cl)c2c(n1)CCCC2Br
InChIInChI=1S/C9H7BrClF3N2/c10-4-2-1-3-5-6(4)7(11)16-8(15-5)9(12,13)14/h4H,1-3H2
InChIKeyFAYNIRWNBUQWMN-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.92
Rot. Bonds

About 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 19744191) has the molecular formula C9H7BrClF3N2 and a molecular weight of 315.52 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
PubChem CID19744191
Molecular FormulaC9H7BrClF3N2
Molecular Weight315.52 g/mol
Exact Mass313.94
IUPAC Name5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)(F)c1nc(Cl)c2c(n1)CCCC2Br
InChIInChI=1S/C9H7BrClF3N2/c10-4-2-1-3-5-6(4)7(11)16-8(15-5)9(12,13)14/h4H,1-3H2
InChIKeyFAYNIRWNBUQWMN-UHFFFAOYSA-N
XLogP3.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline (CID 19744191) is 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is FC(F)(F)c1nc(Cl)c2c(n1)CCCC2Br.
What is the InChIKey of 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is FAYNIRWNBUQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3N2/c10-4-2-1-3-5-6(4)7(11)16-8(15-5)9(12,13)14/h4H,1-3H2.
What are the key properties of 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline?
5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 315.52 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 19744191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).