4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline

C16H13Cl3N2 — CID 102450091

IUPAC4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline
SMILESClC(Cl)(Cl)c1nc(C#CC2CCCC2)c2ccccc2n1
InChIInChI=1S/C16H13Cl3N2/c17-16(18,19)15-20-13-8-4-3-7-12(13)14(21-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2
InChIKeyKSBZSQPGSYYTMS-UHFFFAOYSA-N
MW339.65 g/mol
LogP5.00
Rot. Bonds

About 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline

4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline (PubChem CID 102450091) has the molecular formula C16H13Cl3N2 and a molecular weight of 339.65 g/mol. Its IUPAC name is 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline.

Molecular Properties

Compound Name4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline
PubChem CID102450091
Molecular FormulaC16H13Cl3N2
Molecular Weight339.65 g/mol
Exact Mass338.01
IUPAC Name4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline
SMILESClC(Cl)(Cl)c1nc(C#CC2CCCC2)c2ccccc2n1
InChIInChI=1S/C16H13Cl3N2/c17-16(18,19)15-20-13-8-4-3-7-12(13)14(21-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2
InChIKeyKSBZSQPGSYYTMS-UHFFFAOYSA-N
XLogP5.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenyl)ethynyl]-2-(trichloromethyl)quinazoline
CID 102450096
4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline
CID 102450097
2-phenylethynylcyclooctane
CID 71426639
4-(2-fluorophenoxy)-2-(trichloromethyl)quinazoline
CID 54769137
1-(2-cyclohexylethynyl)-2-methylbenzene
CID 154717619
N-(4-bromophenyl)-2-(trichloromethyl)quinazolin-4-amine
CID 45273444
6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine
CID 90184777
3-chloro-2-(2-cyclohexylethynyl)aniline
CID 57102650
2-[2-[(3S)-piperidin-3-yl]ethynyl]quinazoline
CID 90762543
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
2-chloro-N-cyclododecylquinazolin-4-amine
CID 22692916
2-chloro-N-cycloheptylquinazolin-4-amine
CID 22692826

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline?
The IUPAC name of 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline (CID 102450091) is 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline.
What is the SMILES notation for 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline?
The canonical SMILES for 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline is ClC(Cl)(Cl)c1nc(C#CC2CCCC2)c2ccccc2n1.
What is the InChIKey of 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline?
The InChIKey is KSBZSQPGSYYTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2/c17-16(18,19)15-20-13-8-4-3-7-12(13)14(21-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2.
What are the key properties of 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline?
4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline has a molecular weight of 339.65 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylethynyl)-2-(trichloromethyl)quinazoline is sourced from PubChem (CID 102450091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).