4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile

C14H14FNO — CID 83155111

IUPAC4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1ccccc1F)C1CC1
InChIInChI=1S/C14H14FNO/c1-9(10-6-7-10)14(17)12(8-16)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-7H2,1H3
InChIKeyPCBXUAKRMOWBII-UHFFFAOYSA-N
MW231.27 g/mol
LogP3.05
Rot. Bonds4

About 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile

4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile (PubChem CID 83155111) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile
PubChem CID83155111
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile
SMILESCC(C(=O)C(C#N)c1ccccc1F)C1CC1
InChIInChI=1S/C14H14FNO/c1-9(10-6-7-10)14(17)12(8-16)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-7H2,1H3
InChIKeyPCBXUAKRMOWBII-UHFFFAOYSA-N
XLogP3.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54977853
2-(2-fluorophenyl)-6-methyl-3-oxoheptanenitrile
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CID 126566249
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
3-(5-chlorothiophen-2-yl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 62275930
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 114373103
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
N-[cyano-(2-fluorophenyl)methyl]-N-methylacetamide
CID 82112840
1-[3-(1-cyanocyclopropyl)-1,3-bis(2-fluorophenyl)-2-oxopropyl]cyclopropane-1-carbonitrile
CID 154493143

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile?
The IUPAC name of 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile (CID 83155111) is 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile is CC(C(=O)C(C#N)c1ccccc1F)C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile?
The InChIKey is PCBXUAKRMOWBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO/c1-9(10-6-7-10)14(17)12(8-16)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-7H2,1H3.
What are the key properties of 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile?
4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile has a molecular weight of 231.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-fluorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 83155111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).