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

C20H14ClF4N3 — CID 67890336

IUPACN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2cccc(F)c12
InChIInChI=1S/C20H14ClF4N3/c1-12(28-19-18-16(22)6-3-7-17(18)26-11-27-19)4-2-5-13-8-9-14(21)10-15(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28)
InChIKeyDMYWHLAAIKEDRK-UHFFFAOYSA-N
MW407.80 g/mol
LogP5.68
Rot. Bonds3

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

N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine (PubChem CID 67890336) has the molecular formula C20H14ClF4N3 and a molecular weight of 407.80 g/mol. Its IUPAC name is N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine
PubChem CID67890336
Molecular FormulaC20H14ClF4N3
Molecular Weight407.80 g/mol
Exact Mass407.08
IUPAC NameN-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine
SMILESCC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2cccc(F)c12
InChIInChI=1S/C20H14ClF4N3/c1-12(28-19-18-16(22)6-3-7-17(18)26-11-27-19)4-2-5-13-8-9-14(21)10-15(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28)
InChIKeyDMYWHLAAIKEDRK-UHFFFAOYSA-N
XLogP5.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.80
LogP ≤ 55.68
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 N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine?
The IUPAC name of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine (CID 67890336) is N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine.
What is the SMILES notation for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine?
The canonical SMILES for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine is CC(CC#Cc1ccc(Cl)cc1C(F)(F)F)Nc1ncnc2cccc(F)c12.
What is the InChIKey of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine?
The InChIKey is DMYWHLAAIKEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3/c1-12(28-19-18-16(22)6-3-7-17(18)26-11-27-19)4-2-5-13-8-9-14(21)10-15(13)20(23,24)25/h3,6-12H,4H2,1H3,(H,26,27,28).
What are the key properties of N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine?
N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine has a molecular weight of 407.80 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]-5-fluoroquinazolin-4-amine is sourced from PubChem (CID 67890336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).