4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole

C25H23F2N — CID 167268231

IUPAC4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole
SMILESCc1cc(C)cc(C2=Nc3cccc4cc(C5CCC(F)(F)CC5)cc2c34)c1
InChIInChI=1S/C25H23F2N/c1-15-10-16(2)12-20(11-15)24-21-14-19(17-6-8-25(26,27)9-7-17)13-18-4-3-5-22(28-24)23(18)21/h3-5,10-14,17H,6-9H2,1-2H3
InChIKeyQQXUELUKHXTKTR-UHFFFAOYSA-N
MW375.46 g/mol
LogP7.23
Rot. Bonds2

About 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole

4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole (PubChem CID 167268231) has the molecular formula C25H23F2N and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole
PubChem CID167268231
Molecular FormulaC25H23F2N
Molecular Weight375.46 g/mol
Exact Mass375.18
IUPAC Name4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole
SMILESCc1cc(C)cc(C2=Nc3cccc4cc(C5CCC(F)(F)CC5)cc2c34)c1
InChIInChI=1S/C25H23F2N/c1-15-10-16(2)12-20(11-15)24-21-14-19(17-6-8-25(26,27)9-7-17)13-18-4-3-5-22(28-24)23(18)21/h3-5,10-14,17H,6-9H2,1-2H3
InChIKeyQQXUELUKHXTKTR-UHFFFAOYSA-N
XLogP7.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,5-dimethylphenyl)-6-(4-fluoro-4-methylcyclohexyl)-8-methylbenzo[cd]indole
CID 167269017
6-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)benzo[cd]indole
CID 167268999
5-(3,3-difluorocyclopentyl)-2-(3,5-dimethylphenyl)quinazoline
CID 170222107
3-(4,4-difluorocyclohexyl)aniline
CID 115027304
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 170221954
6-bromo-2-(3,5-dimethylphenyl)benzo[cd]indole
CID 167269162
7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248
5-(4,4-difluorocyclohexyl)-1,3-difluoro-2-methoxybenzene
CID 146572748
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
2-chloro-5-(4,4-difluorocyclohexyl)pyridine
CID 174780883
5-(4,4-difluorocyclohexyl)pyridin-3-amine
CID 156574483
6-cyclohexyl-2-(3,5-dimethylphenyl)quinoline
CID 138464247

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole (CID 167268231) is 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole is Cc1cc(C)cc(C2=Nc3cccc4cc(C5CCC(F)(F)CC5)cc2c34)c1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole?
The InChIKey is QQXUELUKHXTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N/c1-15-10-16(2)12-20(11-15)24-21-14-19(17-6-8-25(26,27)9-7-17)13-18-4-3-5-22(28-24)23(18)21/h3-5,10-14,17H,6-9H2,1-2H3.
What are the key properties of 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole?
4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole has a molecular weight of 375.46 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-2-(3,5-dimethylphenyl)benzo[cd]indole is sourced from PubChem (CID 167268231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).