3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile

C16H8BrF3N4 — CID 21003373

IUPAC3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1
InChIInChI=1S/C16H8BrF3N4/c17-10-4-5-13-12(7-10)14(24-15(23-13)16(18,19)20)22-11-3-1-2-9(6-11)8-21/h1-7H,(H,22,23,24)
InChIKeySPOXZFLVRHGSFU-UHFFFAOYSA-N
MW393.17 g/mol
LogP5.03
Rot. Bonds2

About 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile

3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile (PubChem CID 21003373) has the molecular formula C16H8BrF3N4 and a molecular weight of 393.17 g/mol. Its IUPAC name is 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile
PubChem CID21003373
Molecular FormulaC16H8BrF3N4
Molecular Weight393.17 g/mol
Exact Mass391.99
IUPAC Name3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1
InChIInChI=1S/C16H8BrF3N4/c17-10-4-5-13-12(7-10)14(24-15(23-13)16(18,19)20)22-11-3-1-2-9(6-11)8-21/h1-7H,(H,22,23,24)
InChIKeySPOXZFLVRHGSFU-UHFFFAOYSA-N
XLogP5.03
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.17
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-2-methylquinolin-4-yl)amino]benzonitrile
CID 110435723
N-(1,3-benzodioxol-5-yl)-6-bromo-2-(trifluoromethyl)quinazolin-4-amine
CID 21003314
6-fluoro-N-phenyl-2-(trifluoromethyl)quinazolin-4-amine
CID 110434628
N-(3-fluorophenyl)-6-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003598
N-(3-fluorophenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003222
3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
3-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563663
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-chlorobenzoic acid
CID 21003332
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
CID 61375083
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile (CID 21003373) is 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2nc(C(F)(F)F)nc3ccc(Br)cc23)c1.
What is the InChIKey of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile?
The InChIKey is SPOXZFLVRHGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3N4/c17-10-4-5-13-12(7-10)14(24-15(23-13)16(18,19)20)22-11-3-1-2-9(6-11)8-21/h1-7H,(H,22,23,24).
What are the key properties of 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile?
3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile has a molecular weight of 393.17 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]amino]benzonitrile is sourced from PubChem (CID 21003373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).