4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine

C48H34Cl3F6N7 — CID 157097657

IUPAC4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine
SMILESCc1cccc2c(Cl)nc(-c3ccccc3C(F)(F)F)nc12.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CCCCCC2.N#Cc1ccccc1-c1nc(Cl)c2ccccc2n1
InChIInChI=1S/C17H16ClF3N2.C16H10ClF3N2.C15H8ClN3/c18-15-12-8-3-1-2-4-10-14(12)22-16(23-15)11-7-5-6-9-13(11)17(19,20)21;1-9-5-4-7-11-13(9)21-15(22-14(11)17)10-6-2-3-8-12(10)16(18,19)20;16-14-12-7-3-4-8-13(12)18-15(19-14)11-6-2-1-5-10(11)9-17/h5-7,9H,1-4,8,10H2;2-8H,1H3;1-8H
InChIKeyAFJXBZKNDXKNBA-UHFFFAOYSA-N
MW929.20 g/mol
LogP14.57
Rot. Bonds3

About 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine

4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine (PubChem CID 157097657) has the molecular formula C48H34Cl3F6N7 and a molecular weight of 929.20 g/mol. Its IUPAC name is 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine
PubChem CID157097657
Molecular FormulaC48H34Cl3F6N7
Molecular Weight929.20 g/mol
Exact Mass927.18
IUPAC Name4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine
SMILESCc1cccc2c(Cl)nc(-c3ccccc3C(F)(F)F)nc12.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CCCCCC2.N#Cc1ccccc1-c1nc(Cl)c2ccccc2n1
InChIInChI=1S/C17H16ClF3N2.C16H10ClF3N2.C15H8ClN3/c18-15-12-8-3-1-2-4-10-14(12)22-16(23-15)11-7-5-6-9-13(11)17(19,20)21;1-9-5-4-7-11-13(9)21-15(22-14(11)17)10-6-2-3-8-12(10)16(18,19)20;16-14-12-7-3-4-8-13(12)18-15(19-14)11-6-2-1-5-10(11)9-17/h5-7,9H,1-4,8,10H2;2-8H,1H3;1-8H
InChIKeyAFJXBZKNDXKNBA-UHFFFAOYSA-N
XLogP14.57
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.20
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine with MolForge

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Related Compounds

7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032140
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 139091739
4-[(Z)-1,2-bis(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]ethenyl]-2-[4-(trifluoromethyl)phenyl]quinazoline
CID 168328925
2-[3,5-Bis[4-(2,4,6-trifluorophenyl)quinazolin-2-yl]phenyl]-4-(2,4,6-trifluorophenyl)quinazoline
CID 20735929
2-[2,5-Bis(trifluoromethyl)phenyl]-4-chloroquinazoline
CID 21062562
2,7-Bis(trifluoromethyl)-4,9-bis(4-cyanophenyl)-1,3,6,8-tetraazapyrene
CID 60199511
4-[9-(4-Isocyanophenyl)-6,13-bis(trifluoromethyl)-5,7,12,14-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-2-yl]benzonitrile
CID 123607248
3-[4-(4,6-Diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134591837
3-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595915
3-(4,6-Diphenylpyrimidin-2-yl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595960
4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline
CID 135152419
4-chloro-2-[3,3-dimethyl-5-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline
CID 135153197

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine?
The IUPAC name of 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine (CID 157097657) is 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine.
What is the SMILES notation for 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine?
The canonical SMILES for 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine is Cc1cccc2c(Cl)nc(-c3ccccc3C(F)(F)F)nc12.FC(F)(F)c1ccccc1-c1nc(Cl)c2c(n1)CCCCCC2.N#Cc1ccccc1-c1nc(Cl)c2ccccc2n1.
What is the InChIKey of 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine?
The InChIKey is AFJXBZKNDXKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2.C16H10ClF3N2.C15H8ClN3/c18-15-12-8-3-1-2-4-10-14(12)22-16(23-15)11-7-5-6-9-13(11)17(19,20)21;1-9-5-4-7-11-13(9)21-15(22-14(11)17)10-6-2-3-8-12(10)16(18,19)20;16-14-12-7-3-4-8-13(12)18-15(19-14)11-6-2-1-5-10(11)9-17/h5-7,9H,1-4,8,10H2;2-8H,1H3;1-8H.
What are the key properties of 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine?
4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine has a molecular weight of 929.20 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methyl-2-[2-(trifluoromethyl)phenyl]quinazoline;2-(4-chloroquinazolin-2-yl)benzonitrile;4-chloro-2-[2-(trifluoromethyl)phenyl]-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidine is sourced from PubChem (CID 157097657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).