4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine

C16H13F3N4 — CID 177344810

IUPAC4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(N)ccc12
InChIInChI=1S/C16H13F3N4/c1-21-15-12-6-5-11(20)8-13(12)22-14(23-15)9-3-2-4-10(7-9)16(17,18)19/h2-8H,20H2,1H3,(H,21,22,23)
InChIKeySCPGLVYOXFDXSC-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.94
Rot. Bonds2

About 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine

4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine (PubChem CID 177344810) has the molecular formula C16H13F3N4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine
PubChem CID177344810
Molecular FormulaC16H13F3N4
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(N)ccc12
InChIInChI=1S/C16H13F3N4/c1-21-15-12-6-5-11(20)8-13(12)22-14(23-15)9-3-2-4-10(7-9)16(17,18)19/h2-8H,20H2,1H3,(H,21,22,23)
InChIKeySCPGLVYOXFDXSC-UHFFFAOYSA-N
XLogP3.94
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine?
The IUPAC name of 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine (CID 177344810) is 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine?
The canonical SMILES for 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine is CNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(N)ccc12.
What is the InChIKey of 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine?
The InChIKey is SCPGLVYOXFDXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4/c1-21-15-12-6-5-11(20)8-13(12)22-14(23-15)9-3-2-4-10(7-9)16(17,18)19/h2-8H,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine?
4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine has a molecular weight of 318.30 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine is sourced from PubChem (CID 177344810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).