8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine

C20H14Cl2F3N3 — CID 67890338

IUPAC8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2c(Cl)cccc12
InChIInChI=1S/C20H14Cl2F3N3/c1-12(28-19-15-6-3-7-17(22)18(15)26-11-27-19)4-2-5-13-8-9-14(21)10-16(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28)
InChIKeyUCTBGOHHQBNIQI-UHFFFAOYSA-N
MW424.25 g/mol
LogP6.20
Rot. Bonds3

About 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine

8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine (PubChem CID 67890338) has the molecular formula C20H14Cl2F3N3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine.

Molecular Properties

Compound Name8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine
PubChem CID67890338
Molecular FormulaC20H14Cl2F3N3
Molecular Weight424.25 g/mol
Exact Mass423.05
IUPAC Name8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2c(Cl)cccc12
InChIInChI=1S/C20H14Cl2F3N3/c1-12(28-19-15-6-3-7-17(22)18(15)26-11-27-19)4-2-5-13-8-9-14(21)10-16(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28)
InChIKeyUCTBGOHHQBNIQI-UHFFFAOYSA-N
XLogP6.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine?
The IUPAC name of 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine (CID 67890338) is 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine.
What is the SMILES notation for 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine?
The canonical SMILES for 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine is CC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2c(Cl)cccc12.
What is the InChIKey of 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine?
The InChIKey is UCTBGOHHQBNIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3/c1-12(28-19-15-6-3-7-17(22)18(15)26-11-27-19)4-2-5-13-8-9-14(21)10-16(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28).
What are the key properties of 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine?
8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine has a molecular weight of 424.25 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine is sourced from PubChem (CID 67890338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).