2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

C14H13ClFNO2 — CID 82803216

IUPAC2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCO1)c1cccc(Cl)c1F
InChIInChI=1S/C14H13ClFNO2/c15-11-5-3-4-9(13(11)16)10(8-17)14(18)12-6-1-2-7-19-12/h3-5,10,12H,1-2,6-7H2
InChIKeyHTABNFOWFAFASH-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.22
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile

2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (PubChem CID 82803216) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
PubChem CID82803216
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCO1)c1cccc(Cl)c1F
InChIInChI=1S/C14H13ClFNO2/c15-11-5-3-4-9(13(11)16)10(8-17)14(18)12-6-1-2-7-19-12/h3-5,10,12H,1-2,6-7H2
InChIKeyHTABNFOWFAFASH-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile (CID 82803216) is 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is N#CC(C(=O)C1CCCCO1)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
The InChIKey is HTABNFOWFAFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c15-11-5-3-4-9(13(11)16)10(8-17)14(18)12-6-1-2-7-19-12/h3-5,10,12H,1-2,6-7H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile has a molecular weight of 281.71 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(oxan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 82803216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).