N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide

C12H22FNO2 — CID 166979434

IUPACN-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)C[C@H](F)NC(=O)C(C)(C)C
InChIInChI=1S/C12H22FNO2/c1-11(2,3)8(15)7-9(13)14-10(16)12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m1/s1
InChIKeyAYOLTPQPCJTKJA-SECBINFHSA-N
MW231.31 g/mol
LogP2.45
Rot. Bonds3

About N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide

N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide (PubChem CID 166979434) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
PubChem CID166979434
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC NameN-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)C[C@H](F)NC(=O)C(C)(C)C
InChIInChI=1S/C12H22FNO2/c1-11(2,3)8(15)7-9(13)14-10(16)12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m1/s1
InChIKeyAYOLTPQPCJTKJA-SECBINFHSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide (CID 166979434) is N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)C[C@H](F)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide?
The InChIKey is AYOLTPQPCJTKJA-SECBINFHSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-11(2,3)8(15)7-9(13)14-10(16)12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m1/s1.
What are the key properties of N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide?
N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide has a molecular weight of 231.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166979434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).