N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

C22H15F4N3 — CID 139208730

IUPACN-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1
InChIInChI=1S/C22H15F4N3/c23-15-10-8-14(9-11-15)12-27-19-6-3-7-20-17(19)13-28-21(29-20)16-4-1-2-5-18(16)22(24,25)26/h1-11,13,27H,12H2
InChIKeyXAFYPGUXUPKPMS-UHFFFAOYSA-N
MW397.38 g/mol
LogP6.07
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (PubChem CID 139208730) has the molecular formula C22H15F4N3 and a molecular weight of 397.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
PubChem CID139208730
Molecular FormulaC22H15F4N3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1
InChIInChI=1S/C22H15F4N3/c23-15-10-8-14(9-11-15)12-27-19-6-3-7-20-17(19)13-28-21(29-20)16-4-1-2-5-18(16)22(24,25)26/h1-11,13,27H,12H2
InChIKeyXAFYPGUXUPKPMS-UHFFFAOYSA-N
XLogP6.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (CID 139208730) is N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is Fc1ccc(CNc2cccc3nc(-c4ccccc4C(F)(F)F)ncc23)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The InChIKey is XAFYPGUXUPKPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3/c23-15-10-8-14(9-11-15)12-27-19-6-3-7-20-17(19)13-28-21(29-20)16-4-1-2-5-18(16)22(24,25)26/h1-11,13,27H,12H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine has a molecular weight of 397.38 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is sourced from PubChem (CID 139208730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).