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

C9H7ClFNO — CID 69113149

IUPAC3-(4-chloro-2-fluorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H2,12,13)
InChIKeyIUAVEAQYIPFQAB-UHFFFAOYSA-N
MW199.61 g/mol
LogP1.98
Rot. Bonds2

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

3-(4-chloro-2-fluorophenyl)prop-2-enamide (PubChem CID 69113149) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)prop-2-enamide
PubChem CID69113149
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name3-(4-chloro-2-fluorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc(Cl)cc1F
InChIInChI=1S/C9H7ClFNO/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H2,12,13)
InChIKeyIUAVEAQYIPFQAB-UHFFFAOYSA-N
XLogP1.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)prop-2-enamide (CID 69113149) is 3-(4-chloro-2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)prop-2-enamide is NC(=O)C=Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)prop-2-enamide?
The InChIKey is IUAVEAQYIPFQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H2,12,13).
What are the key properties of 3-(4-chloro-2-fluorophenyl)prop-2-enamide?
3-(4-chloro-2-fluorophenyl)prop-2-enamide has a molecular weight of 199.61 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 69113149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).