N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine

C12H17F3N4 — CID 82191642

IUPACN'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H17F3N4/c13-12(14,15)10-8-4-1-2-5-9(8)18-11(19-10)17-7-3-6-16/h1-7,16H2,(H,17,18,19)
InChIKeyWAZFQSDNKRSFFD-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.13
Rot. Bonds4

About N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine

N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine (PubChem CID 82191642) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine
PubChem CID82191642
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC NameN'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine
SMILESNCCCNc1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H17F3N4/c13-12(14,15)10-8-4-1-2-5-9(8)18-11(19-10)17-7-3-6-16/h1-7,16H2,(H,17,18,19)
InChIKeyWAZFQSDNKRSFFD-UHFFFAOYSA-N
XLogP2.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine (CID 82191642) is N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine is NCCCNc1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine?
The InChIKey is WAZFQSDNKRSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c13-12(14,15)10-8-4-1-2-5-9(8)18-11(19-10)17-7-3-6-16/h1-7,16H2,(H,17,18,19).
What are the key properties of N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine?
N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine has a molecular weight of 274.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 82191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).