2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C23H17F3N2O2 — CID 2737973

IUPAC2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1ccc2c(c1)CCc1c-2nc(OC)c(C#N)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O2/c1-29-16-8-10-17-14(11-16)5-9-18-20(19(12-27)22(30-2)28-21(17)18)13-3-6-15(7-4-13)23(24,25)26/h3-4,6-8,10-11H,5,9H2,1-2H3
InChIKeyYHCBXACMOYNECR-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.42
Rot. Bonds3

About 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 2737973) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID2737973
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCOc1ccc2c(c1)CCc1c-2nc(OC)c(C#N)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O2/c1-29-16-8-10-17-14(11-16)5-9-18-20(19(12-27)22(30-2)28-21(17)18)13-3-6-15(7-4-13)23(24,25)26/h3-4,6-8,10-11H,5,9H2,1-2H3
InChIKeyYHCBXACMOYNECR-UHFFFAOYSA-N
XLogP5.42
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2826301
8-methoxy-2-(methylamino)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 62196297
2-methoxy-8-methyl-4-(4-methylphenyl)-6,11-dihydro-5H-pyrido[2,3-a]carbazole-3-carbonitrile
CID 139177966
4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
CID 102254959
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
7,19-dimethoxy-13-(3-nitrophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 72698189
2-amino-6-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3369928
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
4-(2-chlorophenyl)-2-methoxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
CID 2816368
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 10137889

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 2737973) is 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is COc1ccc2c(c1)CCc1c-2nc(OC)c(C#N)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is YHCBXACMOYNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-29-16-8-10-17-14(11-16)5-9-18-20(19(12-27)22(30-2)28-21(17)18)13-3-6-15(7-4-13)23(24,25)26/h3-4,6-8,10-11H,5,9H2,1-2H3.
What are the key properties of 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethoxy-4-[4-(trifluoromethyl)phenyl]-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 2737973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).