N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide

C11H10ClF2NO — CID 166772612

IUPACN-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClF2NO/c1-2-10(16)15-7-11(13,14)8-4-3-5-9(12)6-8/h2-6H,1,7H2,(H,15,16)
InChIKeyPUKWAXCBSVIMKB-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.73
Rot. Bonds4

About N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide

N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide (PubChem CID 166772612) has the molecular formula C11H10ClF2NO and a molecular weight of 245.66 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide
PubChem CID166772612
Molecular FormulaC11H10ClF2NO
Molecular Weight245.66 g/mol
Exact Mass245.04
IUPAC NameN-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClF2NO/c1-2-10(16)15-7-11(13,14)8-4-3-5-9(12)6-8/h2-6H,1,7H2,(H,15,16)
InChIKeyPUKWAXCBSVIMKB-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.73
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 N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide?
The IUPAC name of N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide (CID 166772612) is N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide is C=CC(=O)NCC(F)(F)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide?
The InChIKey is PUKWAXCBSVIMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO/c1-2-10(16)15-7-11(13,14)8-4-3-5-9(12)6-8/h2-6H,1,7H2,(H,15,16).
What are the key properties of N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide?
N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide has a molecular weight of 245.66 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide is sourced from PubChem (CID 166772612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).