N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide

C15H14BrF3N2O3 — CID 177025021

IUPACN-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide
SMILESC=CC(=O)N(C(=O)N(C)CC(C)(F)F)c1cc(C=O)c(Br)cc1F
InChIInChI=1S/C15H14BrF3N2O3/c1-4-13(23)21(14(24)20(3)8-15(2,18)19)12-5-9(7-22)10(16)6-11(12)17/h4-7H,1,8H2,2-3H3
InChIKeyXCAAMGRAWWHBQP-UHFFFAOYSA-N
MW407.19 g/mol
LogP3.63
Rot. Bonds5

About N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide

N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide (PubChem CID 177025021) has the molecular formula C15H14BrF3N2O3 and a molecular weight of 407.19 g/mol. Its IUPAC name is N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide
PubChem CID177025021
Molecular FormulaC15H14BrF3N2O3
Molecular Weight407.19 g/mol
Exact Mass406.01
IUPAC NameN-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide
SMILESC=CC(=O)N(C(=O)N(C)CC(C)(F)F)c1cc(C=O)c(Br)cc1F
InChIInChI=1S/C15H14BrF3N2O3/c1-4-13(23)21(14(24)20(3)8-15(2,18)19)12-5-9(7-22)10(16)6-11(12)17/h4-7H,1,8H2,2-3H3
InChIKeyXCAAMGRAWWHBQP-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide?
The IUPAC name of N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide (CID 177025021) is N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide.
What is the SMILES notation for N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide?
The canonical SMILES for N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide is C=CC(=O)N(C(=O)N(C)CC(C)(F)F)c1cc(C=O)c(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide?
The InChIKey is XCAAMGRAWWHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O3/c1-4-13(23)21(14(24)20(3)8-15(2,18)19)12-5-9(7-22)10(16)6-11(12)17/h4-7H,1,8H2,2-3H3.
What are the key properties of N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide?
N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide has a molecular weight of 407.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluoro-5-formylphenyl)-N-[2,2-difluoropropyl(methyl)carbamoyl]prop-2-enamide is sourced from PubChem (CID 177025021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).