2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline

C14H9Cl2F3N2 — CID 20829776

IUPAC2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
SMILESFC(F)(F)C1(C#CC2CC2)N=C(Cl)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H9Cl2F3N2/c15-9-3-4-11-10(7-9)13(14(17,18)19,21-12(16)20-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,20,21)
InChIKeyFCSYXGGZPSULDB-UHFFFAOYSA-N
MW333.14 g/mol
LogP4.53
Rot. Bonds

About 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline

2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline (PubChem CID 20829776) has the molecular formula C14H9Cl2F3N2 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline.

Molecular Properties

Compound Name2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
PubChem CID20829776
Molecular FormulaC14H9Cl2F3N2
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Name2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
SMILESFC(F)(F)C1(C#CC2CC2)N=C(Cl)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H9Cl2F3N2/c15-9-3-4-11-10(7-9)13(14(17,18)19,21-12(16)20-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,20,21)
InChIKeyFCSYXGGZPSULDB-UHFFFAOYSA-N
XLogP4.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-(2-cyclopropylethynyl)-N-(3,4-difluorophenyl)-4-(trifluoromethyl)-1H-quinazolin-2-amine
CID 146000986
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(4R)-7-bromo-4-(2-cyclopropylethynyl)-6-fluoro-4-(trifluoromethyl)-1H-quinazoline
CID 175962545
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 20610832
N-[(3R,4R)-6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-1,3-dihydroquinolin-3-yl]-N-methylcarbamate
CID 57362097
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-ethyl-4-(trifluoromethyl)-3H-quinazolin-2-one
CID 58652347

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline?
The IUPAC name of 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline (CID 20829776) is 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline.
What is the SMILES notation for 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline?
The canonical SMILES for 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline is FC(F)(F)C1(C#CC2CC2)N=C(Cl)Nc2ccc(Cl)cc21.
What is the InChIKey of 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline?
The InChIKey is FCSYXGGZPSULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2/c15-9-3-4-11-10(7-9)13(14(17,18)19,21-12(16)20-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,20,21).
What are the key properties of 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline?
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline has a molecular weight of 333.14 g/mol, XLogP of 4.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline is sourced from PubChem (CID 20829776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).