2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile

C21H17FN2S — CID 118460395

IUPAC2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile
SMILESCN[C@@H]1CCc2c(-c3ccc(-c4ccc(F)c(C#N)c4)s3)cccc21
InChIInChI=1S/C21H17FN2S/c1-24-19-8-6-15-16(19)3-2-4-17(15)21-10-9-20(25-21)13-5-7-18(22)14(11-13)12-23/h2-5,7,9-11,19,24H,6,8H2,1H3/t19-/m1/s1
InChIKeySONHIGIWCCFQDC-LJQANCHMSA-N
MW348.45 g/mol
LogP5.30
Rot. Bonds3

About 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile

2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 118460395) has the molecular formula C21H17FN2S and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile
PubChem CID118460395
Molecular FormulaC21H17FN2S
Molecular Weight348.45 g/mol
Exact Mass348.11
IUPAC Name2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile
SMILESCN[C@@H]1CCc2c(-c3ccc(-c4ccc(F)c(C#N)c4)s3)cccc21
InChIInChI=1S/C21H17FN2S/c1-24-19-8-6-15-16(19)3-2-4-17(15)21-10-9-20(25-21)13-5-7-18(22)14(11-13)12-23/h2-5,7,9-11,19,24H,6,8H2,1H3/t19-/m1/s1
InChIKeySONHIGIWCCFQDC-LJQANCHMSA-N
XLogP5.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)-1-thiophen-2-ylmethanamine
CID 40078581
2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile
CID 58367206
3-[5-[(E)-1-[1-(dimethylamino)ethenylamino]-2-ethenyl-5-(4-fluorophenyl)pent-4-enyl]thiophen-3-yl]benzonitrile
CID 145460814
2-[4-Fluoro-2-[5-(methylaminomethyl)thiophen-2-yl]phenyl]acetonitrile
CID 169657018
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[4-[(dimethylamino)methyl]-3-ethenylphenyl]thiophen-2-yl]pentyl]formamide
CID 174165827
4-[2-[3-[[2,2-Dimethylpropyl(methyl)amino]methyl]-4-ethenylphenyl]-5-ethenylthiophen-3-yl]-2-fluorobenzonitrile
CID 174165867
2-[4-[4-(1-aminopropyl)phenyl]-2-fluoro-3-methylphenyl]-N-propyl-5,6-dihydro-4H-cyclopenta[b]thiophen-5-amine
CID 178659921
(2S)-2-(9H-fluoren-9-ylamino)-2-thiophen-2-ylacetonitrile
CID 134916759
(1S)-N-tert-butyl-2-phenyl-6-thiophen-2-yl-2,3-dihydro-1H-inden-1-amine
CID 178325927
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)-1-thiophen-2-ylmethanamine
CID 40078579
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)-1-thiophen-2-ylmethanamine
CID 42924852
1-[5-(5-fluoro-2-methylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
CID 43287855

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile (CID 118460395) is 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile is CN[C@@H]1CCc2c(-c3ccc(-c4ccc(F)c(C#N)c4)s3)cccc21.
What is the InChIKey of 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile?
The InChIKey is SONHIGIWCCFQDC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17FN2S/c1-24-19-8-6-15-16(19)3-2-4-17(15)21-10-9-20(25-21)13-5-7-18(22)14(11-13)12-23/h2-5,7,9-11,19,24H,6,8H2,1H3/t19-/m1/s1.
What are the key properties of 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile?
2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 348.45 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 118460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).