N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine

C22H15F3IN3O — CID 54162273

IUPACN-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(COc2ccc(Nc3ncnc4ccccc34)c(I)c2)c1
InChIInChI=1S/C22H15F3IN3O/c23-22(24,25)15-5-3-4-14(10-15)12-30-16-8-9-20(18(26)11-16)29-21-17-6-1-2-7-19(17)27-13-28-21/h1-11,13H,12H2,(H,27,28,29)
InChIKeyOPGIQTIRQYSQBJ-UHFFFAOYSA-N
MW521.28 g/mol
LogP6.58
Rot. Bonds5

About N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine

N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine (PubChem CID 54162273) has the molecular formula C22H15F3IN3O and a molecular weight of 521.28 g/mol. Its IUPAC name is N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
PubChem CID54162273
Molecular FormulaC22H15F3IN3O
Molecular Weight521.28 g/mol
Exact Mass521.02
IUPAC NameN-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(COc2ccc(Nc3ncnc4ccccc34)c(I)c2)c1
InChIInChI=1S/C22H15F3IN3O/c23-22(24,25)15-5-3-4-14(10-15)12-30-16-8-9-20(18(26)11-16)29-21-17-6-1-2-7-19(17)27-13-28-21/h1-11,13H,12H2,(H,27,28,29)
InChIKeyOPGIQTIRQYSQBJ-UHFFFAOYSA-N
XLogP6.58
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(trifluoromethyl)phenoxy]phenyl]quinazolin-4-amine
CID 163201617
N-(4-phenylmethoxyphenyl)-6-(2,2,2-trifluoroethoxy)quinazolin-4-amine
CID 56981677
N-[4-[(2-fluorophenyl)methoxy]-2-methylphenyl]quinazolin-4-amine
CID 67700032
4-chloro-7-(trifluoromethyl)quinazoline;N-(4-phenylmethoxyphenyl)-7-(trifluoromethyl)quinazolin-4-amine;hydrochloride
CID 160518388
1-(quinazolin-4-ylamino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 47982802
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
N-(2-iodo-4-phenylmethoxyphenyl)quinazolin-2-amine
CID 141484709
4-(4-phenylmethoxyanilino)quinazolin-7-ol
CID 135984119
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 142682778
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-amine
CID 91641402
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023

Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?
The IUPAC name of N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine (CID 54162273) is N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?
The canonical SMILES for N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine is FC(F)(F)c1cccc(COc2ccc(Nc3ncnc4ccccc34)c(I)c2)c1.
What is the InChIKey of N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?
The InChIKey is OPGIQTIRQYSQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3IN3O/c23-22(24,25)15-5-3-4-14(10-15)12-30-16-8-9-20(18(26)11-16)29-21-17-6-1-2-7-19(17)27-13-28-21/h1-11,13H,12H2,(H,27,28,29).
What are the key properties of N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?
N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine has a molecular weight of 521.28 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 54162273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).