4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile

C13H14FNO2 — CID 11139083

IUPAC4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile
SMILESN#CC(F)(CCC1OCCO1)c1ccccc1
InChIInChI=1S/C13H14FNO2/c14-13(10-15,11-4-2-1-3-5-11)7-6-12-16-8-9-17-12/h1-5,12H,6-9H2
InChIKeyVPBCRAZCFVAQIY-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.53
Rot. Bonds4

About 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile

4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile (PubChem CID 11139083) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile
PubChem CID11139083
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile
SMILESN#CC(F)(CCC1OCCO1)c1ccccc1
InChIInChI=1S/C13H14FNO2/c14-13(10-15,11-4-2-1-3-5-11)7-6-12-16-8-9-17-12/h1-5,12H,6-9H2
InChIKeyVPBCRAZCFVAQIY-UHFFFAOYSA-N
XLogP2.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile (CID 11139083) is 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile is N#CC(F)(CCC1OCCO1)c1ccccc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile?
The InChIKey is VPBCRAZCFVAQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-13(10-15,11-4-2-1-3-5-11)7-6-12-16-8-9-17-12/h1-5,12H,6-9H2.
What are the key properties of 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile?
4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile has a molecular weight of 235.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-2-fluoro-2-phenylbutanenitrile is sourced from PubChem (CID 11139083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).