4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile

C17H15FN2O — CID 63090985

IUPAC4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc3c2CCC3N)c(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16H,6-7,10,20H2
InChIKeyPVYDRIUOQJIPQQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.22
Rot. Bonds3

About 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile

4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile (PubChem CID 63090985) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
PubChem CID63090985
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cccc3c2CCC3N)c(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16H,6-7,10,20H2
InChIKeyPVYDRIUOQJIPQQ-UHFFFAOYSA-N
XLogP3.22
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
CID 60728066
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114479486
3-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 107114252
5-[(2,4-difluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454214
4-[(2-chloro-5-fluorophenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 102615215
4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114484277
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
5-[(5-fluoro-2-methylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 105370357
8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482137
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile (CID 63090985) is 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc3c2CCC3N)c(F)c1.
What is the InChIKey of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile?
The InChIKey is PVYDRIUOQJIPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-15-8-11(9-19)4-5-12(15)10-21-17-3-1-2-13-14(17)6-7-16(13)20/h1-5,8,16H,6-7,10,20H2.
What are the key properties of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile?
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile has a molecular weight of 282.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63090985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).