2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile

C23H18F8N2 — CID 166668823

IUPAC2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)cc1F
InChIInChI=1S/C23H18F8N2/c24-19-9-13(1-2-15(19)11-32)12-33-8-7-18-17-5-4-16(10-14(17)3-6-20(18)33)21(25,22(26,27)28)23(29,30)31/h1-2,4-5,9-10,18,20H,3,6-8,12H2
InChIKeyIFSVVOALYBCANH-UHFFFAOYSA-N
MW474.40 g/mol
LogP6.29
Rot. Bonds3

About 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile

2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile (PubChem CID 166668823) has the molecular formula C23H18F8N2 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
PubChem CID166668823
Molecular FormulaC23H18F8N2
Molecular Weight474.40 g/mol
Exact Mass474.13
IUPAC Name2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)cc1F
InChIInChI=1S/C23H18F8N2/c24-19-9-13(1-2-15(19)11-32)12-33-8-7-18-17-5-4-16(10-14(17)3-6-20(18)33)21(25,22(26,27)28)23(29,30)31/h1-2,4-5,9-10,18,20H,3,6-8,12H2
InChIKeyIFSVVOALYBCANH-UHFFFAOYSA-N
XLogP6.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinolin-6-yl)-benzonitrile
CID 13646507
4-(1,2,3,5,6,10b-Hexahydro-pyrrolo[2,1-a]isoquinolin-6-yl)-benzonitrile;HCl
CID 13646508
(6S,10bR)-6-phenyl-9-(trifluoromethyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903167
2-Benzyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole-8-carbonitrile
CID 44305196
3-Allyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-6-carbonitrile
CID 44325894
(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11531729
5-(3-Fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 17883906
5-[Benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile
CID 19384662
2-Methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793177
3-Benzyl-2-methyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793196
3-Benzyl-2-ethyl-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793208
3-[(3-Fluorophenyl)methyl]-2-methyl-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793264

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile (CID 166668823) is 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CCC32)cc1F.
What is the InChIKey of 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile?
The InChIKey is IFSVVOALYBCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N2/c24-19-9-13(1-2-15(19)11-32)12-33-8-7-18-17-5-4-16(10-14(17)3-6-20(18)33)21(25,22(26,27)28)23(29,30)31/h1-2,4-5,9-10,18,20H,3,6-8,12H2.
What are the key properties of 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile?
2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile has a molecular weight of 474.40 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 166668823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).