4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine

C15H9ClF4N4O — CID 66584139

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F
InChIInChI=1S/C15H9ClF4N4O/c16-9-3-7(1-2-10(9)17)24-14-8-4-11(21)13(25-15(18,19)20)5-12(8)22-6-23-14/h1-6H,21H2,(H,22,23,24)
InChIKeyHSIKPDCFQFTVHT-UHFFFAOYSA-N
MW372.71 g/mol
LogP4.65
Rot. Bonds3

About 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine (PubChem CID 66584139) has the molecular formula C15H9ClF4N4O and a molecular weight of 372.71 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
PubChem CID66584139
Molecular FormulaC15H9ClF4N4O
Molecular Weight372.71 g/mol
Exact Mass372.04
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F
InChIInChI=1S/C15H9ClF4N4O/c16-9-3-7(1-2-10(9)17)24-14-8-4-11(21)13(25-15(18,19)20)5-12(8)22-6-23-14/h1-6H,21H2,(H,22,23,24)
InChIKeyHSIKPDCFQFTVHT-UHFFFAOYSA-N
XLogP4.65
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine (CID 66584139) is 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine?
The InChIKey is HSIKPDCFQFTVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N4O/c16-9-3-7(1-2-10(9)17)24-14-8-4-11(21)13(25-15(18,19)20)5-12(8)22-6-23-14/h1-6H,21H2,(H,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine has a molecular weight of 372.71 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine is sourced from PubChem (CID 66584139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).