3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile

C17H14FNO2 — CID 60728066

IUPAC3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc3c2CCC3O)c(F)c1
InChIInChI=1S/C17H14FNO2/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16,20H,6-7,10H2
InChIKeyXXZADRWNFLWRPD-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.26
Rot. Bonds3

About 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile

3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile (PubChem CID 60728066) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
PubChem CID60728066
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc3c2CCC3O)c(F)c1
InChIInChI=1S/C17H14FNO2/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16,20H,6-7,10H2
InChIKeyXXZADRWNFLWRPD-UHFFFAOYSA-N
XLogP3.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114484277
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
CID 63090985
2-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]acetonitrile
CID 63090888
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114479486
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 63091043
8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482137
5-[(2-bromo-4-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 60711814
(1R)-4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol
CID 95012649
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
5-[(2-chloro-5-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102616513
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile (CID 60728066) is 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2cccc3c2CCC3O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile?
The InChIKey is XXZADRWNFLWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16,20H,6-7,10H2.
What are the key properties of 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile?
3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 60728066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).