1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole

C18H18ClF3N2 — CID 118917104

IUPAC1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
SMILESFC1(F)CCC(F)(CCC2c3ccccc3-c3c(Cl)ncn32)CC1
InChIInChI=1S/C18H18ClF3N2/c19-16-15-13-4-2-1-3-12(13)14(24(15)11-23-16)5-6-17(20)7-9-18(21,22)10-8-17/h1-4,11,14H,5-10H2
InChIKeyZHYBVASMBOFTFD-UHFFFAOYSA-N
MW354.80 g/mol
LogP5.80
Rot. Bonds3

About 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole

1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole (PubChem CID 118917104) has the molecular formula C18H18ClF3N2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
PubChem CID118917104
Molecular FormulaC18H18ClF3N2
Molecular Weight354.80 g/mol
Exact Mass354.11
IUPAC Name1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole
SMILESFC1(F)CCC(F)(CCC2c3ccccc3-c3c(Cl)ncn32)CC1
InChIInChI=1S/C18H18ClF3N2/c19-16-15-13-4-2-1-3-12(13)14(24(15)11-23-16)5-6-17(20)7-9-18(21,22)10-8-17/h1-4,11,14H,5-10H2
InChIKeyZHYBVASMBOFTFD-UHFFFAOYSA-N
XLogP5.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.80
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one
CID 118917009
2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]propan-2-ol
CID 118916911
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
4-fluoro-4-[2-(9-methoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917064
tert-butyl-[4-fluoro-4-[2-(9-phenylmethoxy-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]oxy-dimethylsilane
CID 131746665
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate
CID 118931055
(7R)-7-[2-(1-fluorocyclohexyl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360275
(7S)-7-[2-(4-fluorooxan-4-yl)ethyl]-9-thia-4,6-diazatricyclo[6.3.0.02,6]undeca-1(8),2,4,10-tetraene
CID 130360636
7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
CID 142610979
4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 118917040
ethane;2-propan-2-yl-3-propyl-3H-isoindol-1-one
CID 159427584

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole (CID 118917104) is 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole is FC1(F)CCC(F)(CCC2c3ccccc3-c3c(Cl)ncn32)CC1.
What is the InChIKey of 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is ZHYBVASMBOFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2/c19-16-15-13-4-2-1-3-12(13)14(24(15)11-23-16)5-6-17(20)7-9-18(21,22)10-8-17/h1-4,11,14H,5-10H2.
What are the key properties of 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole?
1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 354.80 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[2-(1,4,4-trifluorocyclohexyl)ethyl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 118917104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).