N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

C16H12BrF3N2O — CID 155344269

IUPACN-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Br)c(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12BrF3N2O/c1-2-15(23)22-12-6-7-13(17)14(9-12)21-11-5-3-4-10(8-11)16(18,19)20/h2-9,21H,1H2,(H,22,23)
InChIKeyGWOUIMQCTNRSJM-UHFFFAOYSA-N
MW385.18 g/mol
LogP5.34
Rot. Bonds4

About N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide

N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (PubChem CID 155344269) has the molecular formula C16H12BrF3N2O and a molecular weight of 385.18 g/mol. Its IUPAC name is N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
PubChem CID155344269
Molecular FormulaC16H12BrF3N2O
Molecular Weight385.18 g/mol
Exact Mass384.01
IUPAC NameN-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Br)c(Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H12BrF3N2O/c1-2-15(23)22-12-6-7-13(17)14(9-12)21-11-5-3-4-10(8-11)16(18,19)20/h2-9,21H,1H2,(H,22,23)
InChIKeyGWOUIMQCTNRSJM-UHFFFAOYSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.18
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide (CID 155344269) is N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Br)c(Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
The InChIKey is GWOUIMQCTNRSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O/c1-2-15(23)22-12-6-7-13(17)14(9-12)21-11-5-3-4-10(8-11)16(18,19)20/h2-9,21H,1H2,(H,22,23).
What are the key properties of N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide?
N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide has a molecular weight of 385.18 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[3-(trifluoromethyl)anilino]phenyl]prop-2-enamide is sourced from PubChem (CID 155344269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).