(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile

C22H16F8N2O2S — CID 122669246

IUPAC(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile
SMILESN#CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H16F8N2O2S/c23-15-3-5-16(6-4-15)35(33,34)19-9-10-32(12-31)18(19)8-1-13-11-14(2-7-17(13)19)20(24,21(25,26)27)22(28,29)30/h2-7,11,18H,1,8-10H2/t18-,19-/m1/s1
InChIKeyBCMPTGHPPKHMIV-RTBURBONSA-N
MW524.43 g/mol
LogP5.29
Rot. Bonds3

About (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile (PubChem CID 122669246) has the molecular formula C22H16F8N2O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile.

Molecular Properties

Compound Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile
PubChem CID122669246
Molecular FormulaC22H16F8N2O2S
Molecular Weight524.43 g/mol
Exact Mass524.08
IUPAC Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile
SMILESN#CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C22H16F8N2O2S/c23-15-3-5-16(6-4-15)35(33,34)19-9-10-32(12-31)18(19)8-1-13-11-14(2-7-17(13)19)20(24,21(25,26)27)22(28,29)30/h2-7,11,18H,1,8-10H2/t18-,19-/m1/s1
InChIKeyBCMPTGHPPKHMIV-RTBURBONSA-N
XLogP5.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile with MolForge

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Related Compounds

US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 721
CID 122669065
US10273259, Example 813
CID 122669112
US10273259, Example 722
CID 122669125
US10273259, Example 730
CID 122669192
US10273259, Example 636
CID 122669211
US10273259, Example 760
CID 122669220
US10273259, Example 828
CID 122669282
US10273259, Example 297
CID 122678457
US10273259, Example 354
CID 122678500
US10273259, Example 296
CID 122678514

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile?
The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile (CID 122669246) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile.
What is the SMILES notation for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile?
The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile is N#CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile?
The InChIKey is BCMPTGHPPKHMIV-RTBURBONSA-N. The full InChI is InChI=1S/C22H16F8N2O2S/c23-15-3-5-16(6-4-15)35(33,34)19-9-10-32(12-31)18(19)8-1-13-11-14(2-7-17(13)19)20(24,21(25,26)27)22(28,29)30/h2-7,11,18H,1,8-10H2/t18-,19-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile?
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile has a molecular weight of 524.43 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonitrile is sourced from PubChem (CID 122669246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).