2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile

C13H14FNO3 — CID 146168538

IUPAC2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CC(CC1OCCO1)C(O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)13(16)10(8-15)7-12-17-5-6-18-12/h1-4,10,12-13,16H,5-7H2
InChIKeyLBCUVZXGRZWVII-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.76
Rot. Bonds4

About 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile

2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile (PubChem CID 146168538) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
PubChem CID146168538
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CC(CC1OCCO1)C(O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)13(16)10(8-15)7-12-17-5-6-18-12/h1-4,10,12-13,16H,5-7H2
InChIKeyLBCUVZXGRZWVII-UHFFFAOYSA-N
XLogP1.76
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-Dioxolan-2-yl)-1-(3-fluorophenyl)ethanol
CID 103547362
2-(1,3-Dioxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 103547447
(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol
CID 11252985
3-(1,3-Dioxolan-2-yl)-1-phenylpropan-1-ol
CID 12199698
4-[3-[1,3]-dioxolan-2-yL-1-(4-fluorophenyl)-1-hydroxypropyl]-3-hydroxymethylbenzonitrile
CID 10108975
3-[1,3]Dioxolan-2-yl-1-(2-trifluoromethylphenyl)-propan-1-ol
CID 22507303
4-(2,5-Dimethoxytetrahydrofuran-2-yl)-2-fluorobenzonitrile
CID 25051564
3-(1,3-Dioxolan-2-yl)-1-(4-fluoro-3-methylphenyl)propan-1-ol
CID 59568801
1-[4-[2-(1,3-Dioxolan-2-yl)ethyl]-2,3-difluorophenyl]ethanol
CID 68225305
1-[4-[2-(1,3-Dioxolan-2-yl)ethenyl]-2,3-difluorophenyl]ethanol
CID 68225307
(3S)-3-(2-fluorophenyl)-2,2,3-trihydroxypropanenitrile
CID 88061394
4-[4-(1,3-Dioxolan-2-yl)-2-(4-fluorophenyl)-1,2-dihydroxybutyl]benzonitrile
CID 140087334

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile (CID 146168538) is 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile is N#CC(CC1OCCO1)C(O)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile?
The InChIKey is LBCUVZXGRZWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-3-1-9(2-4-11)13(16)10(8-15)7-12-17-5-6-18-12/h1-4,10,12-13,16H,5-7H2.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile?
2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile has a molecular weight of 251.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 146168538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).