4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile

C20H20FNO4 — CID 10108975

IUPAC4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(CCC2OCCO2)c2ccc(F)cc2)c(CO)c1
InChIInChI=1S/C20H20FNO4/c21-17-4-2-16(3-5-17)20(24,8-7-19-25-9-10-26-19)18-6-1-14(12-22)11-15(18)13-23/h1-6,11,19,23-24H,7-10,13H2
InChIKeyWKKDEAYRLKAIGW-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.58
Rot. Bonds6

About 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile

4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 10108975) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile
PubChem CID10108975
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(CCC2OCCO2)c2ccc(F)cc2)c(CO)c1
InChIInChI=1S/C20H20FNO4/c21-17-4-2-16(3-5-17)20(24,8-7-19-25-9-10-26-19)18-6-1-14(12-22)11-15(18)13-23/h1-6,11,19,23-24H,7-10,13H2
InChIKeyWKKDEAYRLKAIGW-UHFFFAOYSA-N
XLogP2.58
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Fluorophenyl)hydroxymethyl]-3-(hydroxymethyl)benzenecarbonitrile
CID 9921362
2-(1,3-Dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
CID 146168538
1-(4-fluorophenyl)-1-(hydroxymethyl)-3H-2-benzofuran-5-carbonitrile
CID 164676737
4-[4-(1,3-Dioxolan-2-yl)phenyl]-2-fluorobenzonitrile
CID 177433764
1-(4-Fluorophenyl)-1-(3-hydroxypropyl)-1,3-dihydro-5-isobenzofurancarbonitrile
CID 9835846
1-(4-Fluorophenyl)-1-[3-(tetrahydropyranyloxy)propyl]-1,3-dihydro-5-isobenzofurancarbonitrile
CID 15520972
2-Fluoro-5-[(4-hydroxymethyl-phenyl)-(tetrahydro-pyran-2-yloxy)-methyl]-benzonitrile
CID 66699584
4-[1-(4-Fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile
CID 66838775
4-[1-(4-Fluorophenyl)-1-hydroxypentyl]-3-(hydroxymethyl)benzonitrile
CID 66838895
1-(4-fluorophenyl)-1-hydroxy-3H-2-benzofuran-5-carbonitrile
CID 68014453
4-[(1R)-1-(4-fluorophenyl)-1-hydroxypentyl]-3-(hydroxymethyl)benzonitrile
CID 68361217
4-[(1R)-1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile
CID 68361236

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile (CID 10108975) is 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile is N#Cc1ccc(C(O)(CCC2OCCO2)c2ccc(F)cc2)c(CO)c1.
What is the InChIKey of 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is WKKDEAYRLKAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c21-17-4-2-16(3-5-17)20(24,8-7-19-25-9-10-26-19)18-6-1-14(12-22)11-15(18)13-23/h1-6,11,19,23-24H,7-10,13H2.
What are the key properties of 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile?
4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 357.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 10108975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).