3-(4-chloro-3-fluorophenyl)prop-2-ynamide

C9H5ClFNO — CID 159028644

IUPAC3-(4-chloro-3-fluorophenyl)prop-2-ynamide
SMILESNC(=O)C#Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNO/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,(H2,12,13)
InChIKeyJUPASDALCDIQBR-UHFFFAOYSA-N
MW197.60 g/mol
LogP1.32
Rot. Bonds

About 3-(4-chloro-3-fluorophenyl)prop-2-ynamide

3-(4-chloro-3-fluorophenyl)prop-2-ynamide (PubChem CID 159028644) has the molecular formula C9H5ClFNO and a molecular weight of 197.60 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)prop-2-ynamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)prop-2-ynamide
PubChem CID159028644
Molecular FormulaC9H5ClFNO
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Name3-(4-chloro-3-fluorophenyl)prop-2-ynamide
SMILESNC(=O)C#Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNO/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,(H2,12,13)
InChIKeyJUPASDALCDIQBR-UHFFFAOYSA-N
XLogP1.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)prop-2-ynamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)prop-2-ynamide (CID 159028644) is 3-(4-chloro-3-fluorophenyl)prop-2-ynamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)prop-2-ynamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)prop-2-ynamide is NC(=O)C#Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)prop-2-ynamide?
The InChIKey is JUPASDALCDIQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,(H2,12,13).
What are the key properties of 3-(4-chloro-3-fluorophenyl)prop-2-ynamide?
3-(4-chloro-3-fluorophenyl)prop-2-ynamide has a molecular weight of 197.60 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)prop-2-ynamide is sourced from PubChem (CID 159028644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).