4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline

C21H22F3N — CID 167440956

IUPAC4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline
SMILESCCC1(C)c2ccccc2C(c2ccccc2)=NC1(C)CC(F)(F)F
InChIInChI=1S/C21H22F3N/c1-4-19(2)17-13-9-8-12-16(17)18(15-10-6-5-7-11-15)25-20(19,3)14-21(22,23)24/h5-13H,4,14H2,1-3H3
InChIKeyPGOHSYXFDNDKQU-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.92
Rot. Bonds3

About 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline

4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline (PubChem CID 167440956) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline.

Molecular Properties

Compound Name4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline
PubChem CID167440956
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline
SMILESCCC1(C)c2ccccc2C(c2ccccc2)=NC1(C)CC(F)(F)F
InChIInChI=1S/C21H22F3N/c1-4-19(2)17-13-9-8-12-16(17)18(15-10-6-5-7-11-15)25-20(19,3)14-21(22,23)24/h5-13H,4,14H2,1-3H3
InChIKeyPGOHSYXFDNDKQU-UHFFFAOYSA-N
XLogP5.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9b-methyl-5-phenyl-3a-(2,2,2-trifluoroethyl)-1,3-dihydrothieno[3,4-c]isoquinoline
CID 175399541
(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline
CID 167440974
9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
CID 175399732
10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
CID 175399579
ethyl 1,3-diphenylisoindole-1-carboxylate
CID 169091992
(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192180
(4R)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine;(4S)-2,4-diphenyl-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 139192178
4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377015
1,1'-biphenyl;1,1,1,3,3,3-hexafluoropropane
CID 160611657
9,9-diethyl-2,7-bis[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-3,6-diphenylfluorene
CID 59245613
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
1-ethyl-1,3-dimethylisoindole
CID 58651835

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline?
The IUPAC name of 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline (CID 167440956) is 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline.
What is the SMILES notation for 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline?
The canonical SMILES for 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline is CCC1(C)c2ccccc2C(c2ccccc2)=NC1(C)CC(F)(F)F.
What is the InChIKey of 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline?
The InChIKey is PGOHSYXFDNDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c1-4-19(2)17-13-9-8-12-16(17)18(15-10-6-5-7-11-15)25-20(19,3)14-21(22,23)24/h5-13H,4,14H2,1-3H3.
What are the key properties of 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline?
4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline has a molecular weight of 345.41 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dimethyl-1-phenyl-3-(2,2,2-trifluoroethyl)isoquinoline is sourced from PubChem (CID 167440956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).