5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile

C21H20F3NO — CID 156859163

IUPAC5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile
SMILESCCC(F)c1cc(F)cc(C#N)c1Cc1ccc(C)c2c1CC(F)C2O
InChIInChI=1S/C21H20F3NO/c1-3-18(23)17-8-14(22)6-13(10-25)15(17)7-12-5-4-11(2)20-16(12)9-19(24)21(20)26/h4-6,8,18-19,21,26H,3,7,9H2,1-2H3
InChIKeyNURKAABAHYMBAX-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.94
Rot. Bonds4

About 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile

5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile (PubChem CID 156859163) has the molecular formula C21H20F3NO and a molecular weight of 359.39 g/mol. Its IUPAC name is 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile
PubChem CID156859163
Molecular FormulaC21H20F3NO
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile
SMILESCCC(F)c1cc(F)cc(C#N)c1Cc1ccc(C)c2c1CC(F)C2O
InChIInChI=1S/C21H20F3NO/c1-3-18(23)17-8-14(22)6-13(10-25)15(17)7-12-5-4-11(2)20-16(12)9-19(24)21(20)26/h4-6,8,18-19,21,26H,3,7,9H2,1-2H3
InChIKeyNURKAABAHYMBAX-UHFFFAOYSA-N
XLogP4.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
CID 59492844
3-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]benzonitrile
CID 59493056
1,6-Hexanediol, 1-(2',4'-difluoro-2-methyl(1,1'-biphenyl)-4-yl)-
CID 49866235
3-[5-Tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile
CID 57395667
2-Ethyl-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59493094
2-(2-Hydroxyethyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492817
9-Hydroxy-9-(trifluoromethyl)fluorene-4-carbonitrile
CID 59492936
9-Hydroxy-9-(trifluoromethyl)fluorene-2-carbonitrile
CID 59493029
2-Fluoro-4-(3-(hydroxymethyl)phenyl)benzonitrile
CID 118042438
3-Methylidene-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
CID 134966825
4-[(4-Fluorophenyl)hydroxymethyl]-3-(hydroxymethyl)benzenecarbonitrile
CID 9921362
[2-methyl-6-(trifluoromethyl)-3H-inden-1-yl]-phenylmethanol
CID 135015064

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile (CID 156859163) is 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile is CCC(F)c1cc(F)cc(C#N)c1Cc1ccc(C)c2c1CC(F)C2O.
What is the InChIKey of 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile?
The InChIKey is NURKAABAHYMBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO/c1-3-18(23)17-8-14(22)6-13(10-25)15(17)7-12-5-4-11(2)20-16(12)9-19(24)21(20)26/h4-6,8,18-19,21,26H,3,7,9H2,1-2H3.
What are the key properties of 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile?
5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile is sourced from PubChem (CID 156859163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).