2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile

C16H11ClFNO — CID 165098058

IUPAC2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
SMILESN#Cc1cc(CC(=O)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H11ClFNO/c17-16-6-3-12(7-13(16)10-19)9-15(20)8-11-1-4-14(18)5-2-11/h1-7H,8-9H2
InChIKeyXVSMQIRXJVRFEW-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.71
Rot. Bonds4

About 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile

2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile (PubChem CID 165098058) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
PubChem CID165098058
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile
SMILESN#Cc1cc(CC(=O)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H11ClFNO/c17-16-6-3-12(7-13(16)10-19)9-15(20)8-11-1-4-14(18)5-2-11/h1-7H,8-9H2
InChIKeyXVSMQIRXJVRFEW-UHFFFAOYSA-N
XLogP3.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile?
The IUPAC name of 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile (CID 165098058) is 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile?
The canonical SMILES for 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile is N#Cc1cc(CC(=O)Cc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile?
The InChIKey is XVSMQIRXJVRFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c17-16-6-3-12(7-13(16)10-19)9-15(20)8-11-1-4-14(18)5-2-11/h1-7H,8-9H2.
What are the key properties of 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile?
2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile has a molecular weight of 287.72 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4-fluorophenyl)-2-oxopropyl]benzonitrile is sourced from PubChem (CID 165098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).