1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one

C9H16FNO — CID 155037248

IUPAC1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNC(F)C(C)C
InChIInChI=1S/C9H16FNO/c1-6(2)8(12)5-11-9(10)7(3)4/h7,9,11H,1,5H2,2-4H3
InChIKeyRHSKDYYUTIYOCP-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.67
Rot. Bonds5

About 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one

1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one (PubChem CID 155037248) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
PubChem CID155037248
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNC(F)C(C)C
InChIInChI=1S/C9H16FNO/c1-6(2)8(12)5-11-9(10)7(3)4/h7,9,11H,1,5H2,2-4H3
InChIKeyRHSKDYYUTIYOCP-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one (CID 155037248) is 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one is C=C(C)C(=O)CNC(F)C(C)C.
What is the InChIKey of 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one?
The InChIKey is RHSKDYYUTIYOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-6(2)8(12)5-11-9(10)7(3)4/h7,9,11H,1,5H2,2-4H3.
What are the key properties of 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one?
1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one has a molecular weight of 173.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one is sourced from PubChem (CID 155037248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).