N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

C22H14Cl2F3N3 — CID 139208734

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(Cl)c(Cl)c3)cccc2n1
InChIInChI=1S/C22H14Cl2F3N3/c23-17-9-8-13(10-18(17)24)11-28-19-6-3-7-20-15(19)12-29-21(30-20)14-4-1-2-5-16(14)22(25,26)27/h1-10,12,28H,11H2
InChIKeyWZJUBGKCBHHHLR-UHFFFAOYSA-N
MW448.28 g/mol
LogP7.23
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine

N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (PubChem CID 139208734) has the molecular formula C22H14Cl2F3N3 and a molecular weight of 448.28 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
PubChem CID139208734
Molecular FormulaC22H14Cl2F3N3
Molecular Weight448.28 g/mol
Exact Mass447.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine
SMILESFC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(Cl)c(Cl)c3)cccc2n1
InChIInChI=1S/C22H14Cl2F3N3/c23-17-9-8-13(10-18(17)24)11-28-19-6-3-7-20-15(19)12-29-21(30-20)14-4-1-2-5-16(14)22(25,26)27/h1-10,12,28H,11H2
InChIKeyWZJUBGKCBHHHLR-UHFFFAOYSA-N
XLogP7.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine (CID 139208734) is N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is FC(F)(F)c1ccccc1-c1ncc2c(NCc3ccc(Cl)c(Cl)c3)cccc2n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
The InChIKey is WZJUBGKCBHHHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3/c23-17-9-8-13(10-18(17)24)11-28-19-6-3-7-20-15(19)12-29-21(30-20)14-4-1-2-5-16(14)22(25,26)27/h1-10,12,28H,11H2.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine?
N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine has a molecular weight of 448.28 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-5-amine is sourced from PubChem (CID 139208734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).