(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline

C14H9BrF4N2 — CID 175962545

IUPAC(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline
SMILESFc1cc2c(cc1Br)NC=N[C@@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C14H9BrF4N2/c15-10-6-12-9(5-11(10)16)13(14(17,18)19,21-7-20-12)4-3-8-1-2-8/h5-8H,1-2H2,(H,20,21)/t13-/m1/s1
InChIKeyOMQLVZKYFBQIAH-CYBMUJFWSA-N
MW361.14 g/mol
LogP4.21
Rot. Bonds

About (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline

(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline (PubChem CID 175962545) has the molecular formula C14H9BrF4N2 and a molecular weight of 361.14 g/mol. Its IUPAC name is (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline.

Molecular Properties

Compound Name(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline
PubChem CID175962545
Molecular FormulaC14H9BrF4N2
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Name(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline
SMILESFc1cc2c(cc1Br)NC=N[C@@]2(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C14H9BrF4N2/c15-10-6-12-9(5-11(10)16)13(14(17,18)19,21-7-20-12)4-3-8-1-2-8/h5-8H,1-2H2,(H,20,21)/t13-/m1/s1
InChIKeyOMQLVZKYFBQIAH-CYBMUJFWSA-N
XLogP4.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline?
The IUPAC name of (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline (CID 175962545) is (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline.
What is the SMILES notation for (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline?
The canonical SMILES for (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline is Fc1cc2c(cc1Br)NC=N[C@@]2(C#CC1CC1)C(F)(F)F.
What is the InChIKey of (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline?
The InChIKey is OMQLVZKYFBQIAH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H9BrF4N2/c15-10-6-12-9(5-11(10)16)13(14(17,18)19,21-7-20-12)4-3-8-1-2-8/h5-8H,1-2H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline?
(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline has a molecular weight of 361.14 g/mol, XLogP of 4.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline is sourced from PubChem (CID 175962545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).