3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide

C9H8ClFN2O — CID 169481831

IUPAC3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1cc(F)c(N)cc1Cl
InChIInChI=1S/C9H8ClFN2O/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,12H2,(H2,13,14)
InChIKeyVGIBZJYZDHLFRV-UHFFFAOYSA-N
MW214.63 g/mol
LogP1.56
Rot. Bonds2

About 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide

3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide (PubChem CID 169481831) has the molecular formula C9H8ClFN2O and a molecular weight of 214.63 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide
PubChem CID169481831
Molecular FormulaC9H8ClFN2O
Molecular Weight214.63 g/mol
Exact Mass214.03
IUPAC Name3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide
SMILESNC(=O)C=Cc1cc(F)c(N)cc1Cl
InChIInChI=1S/C9H8ClFN2O/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,12H2,(H2,13,14)
InChIKeyVGIBZJYZDHLFRV-UHFFFAOYSA-N
XLogP1.56
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide (CID 169481831) is 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide is NC(=O)C=Cc1cc(F)c(N)cc1Cl.
What is the InChIKey of 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide?
The InChIKey is VGIBZJYZDHLFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O/c10-6-4-8(12)7(11)3-5(6)1-2-9(13)14/h1-4H,12H2,(H2,13,14).
What are the key properties of 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide?
3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide has a molecular weight of 214.63 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-5-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 169481831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).