1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

C17H13ClFNO — CID 114867088

IUPAC1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2F)CCc2ccccc21
InChIInChI=1S/C17H13ClFNO/c18-12-5-6-15(19)13(9-12)16(21)17(10-20)8-7-11-3-1-2-4-14(11)17/h1-6,9,16,21H,7-8H2
InChIKeyKOXWHEXLUBWEFC-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.92
Rot. Bonds2

About 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile

1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (PubChem CID 114867088) has the molecular formula C17H13ClFNO and a molecular weight of 301.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
PubChem CID114867088
Molecular FormulaC17H13ClFNO
Molecular Weight301.75 g/mol
Exact Mass301.07
IUPAC Name1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(C(O)c2cc(Cl)ccc2F)CCc2ccccc21
InChIInChI=1S/C17H13ClFNO/c18-12-5-6-15(19)13(9-12)16(21)17(10-20)8-7-11-3-1-2-4-14(11)17/h1-6,9,16,21H,7-8H2
InChIKeyKOXWHEXLUBWEFC-UHFFFAOYSA-N
XLogP3.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-difluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 106534478
1-[(2,4-dimethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125115
1-[(2-ethylphenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79125679
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136927
1-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137373
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137338
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[(3-ethyl-1-methylpyrazol-4-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115991200
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile (CID 114867088) is 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is N#CC1(C(O)c2cc(Cl)ccc2F)CCc2ccccc21.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
The InChIKey is KOXWHEXLUBWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO/c18-12-5-6-15(19)13(9-12)16(21)17(10-20)8-7-11-3-1-2-4-14(11)17/h1-6,9,16,21H,7-8H2.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile?
1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile has a molecular weight of 301.75 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 114867088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).