3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide

C11H6Cl2F6N2O — CID 88506082

IUPAC3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide
SMILESNC(=CC(=O)Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H6Cl2F6N2O/c12-5-1-4(10(14,15)16)2-6(13)9(5)21-8(22)3-7(20)11(17,18)19/h1-3H,20H2,(H,21,22)
InChIKeyULFVLTSEIUTQPV-UHFFFAOYSA-N
MW367.08 g/mol
LogP4.36
Rot. Bonds2

About 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide

3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide (PubChem CID 88506082) has the molecular formula C11H6Cl2F6N2O and a molecular weight of 367.08 g/mol. Its IUPAC name is 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound Name3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide
PubChem CID88506082
Molecular FormulaC11H6Cl2F6N2O
Molecular Weight367.08 g/mol
Exact Mass365.98
IUPAC Name3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide
SMILESNC(=CC(=O)Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H6Cl2F6N2O/c12-5-1-4(10(14,15)16)2-6(13)9(5)21-8(22)3-7(20)11(17,18)19/h1-3H,20H2,(H,21,22)
InChIKeyULFVLTSEIUTQPV-UHFFFAOYSA-N
XLogP4.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 54.36
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 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide (CID 88506082) is 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide is NC(=CC(=O)Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(F)(F)F.
What is the InChIKey of 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is ULFVLTSEIUTQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F6N2O/c12-5-1-4(10(14,15)16)2-6(13)9(5)21-8(22)3-7(20)11(17,18)19/h1-3H,20H2,(H,21,22).
What are the key properties of 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide?
3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 367.08 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 88506082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).