1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one

C6H8F3NO — CID 3505256

IUPAC1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one
SMILESCNC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3,10H,1-2H3
InChIKeySNKFRXXAKXVABN-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.24
Rot. Bonds2

About 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one

1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one (PubChem CID 3505256) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one
PubChem CID3505256
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one
SMILESCNC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3,10H,1-2H3
InChIKeySNKFRXXAKXVABN-UHFFFAOYSA-N
XLogP1.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.24
H-Bond Donors ≤ 51
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 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one (CID 3505256) is 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one is CNC(C)=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one?
The InChIKey is SNKFRXXAKXVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3,10H,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one?
1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one has a molecular weight of 167.13 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(methylamino)pent-3-en-2-one is sourced from PubChem (CID 3505256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).