2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one

C14H16F9NO — CID 20727673

IUPAC2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-8(2)10(25)24-7-5-3-4-6-9(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h9H,1,3-7H2,2H3
InChIKeyATKQBJQSCMNPTH-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.80
Rot. Bonds4

About 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one

2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one (PubChem CID 20727673) has the molecular formula C14H16F9NO and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one
PubChem CID20727673
Molecular FormulaC14H16F9NO
Molecular Weight385.27 g/mol
Exact Mass385.11
IUPAC Name2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-8(2)10(25)24-7-5-3-4-6-9(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h9H,1,3-7H2,2H3
InChIKeyATKQBJQSCMNPTH-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)azepan-1-yl]prop-2-en-1-one
CID 20727660
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
CID 20727676
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727677
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methyl-N-propylprop-2-enamide
CID 21020708
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N,2-dimethylprop-2-enamide
CID 21020710
N,2-dimethyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
CID 21020714
N,2-dimethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)prop-2-enamide
CID 21020715
N,2-dimethyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
CID 21020716
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-methyl-N-propylprop-2-enamide
CID 21020718
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,2-dimethylprop-2-enamide
CID 21020720
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methyl-N-propylprop-2-enamide
CID 21020724
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-N,2-dimethylprop-2-enamide
CID 21020726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one (CID 20727673) is 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCCCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one?
The InChIKey is ATKQBJQSCMNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F9NO/c1-8(2)10(25)24-7-5-3-4-6-9(24)11(15,16)12(17,18)13(19,20)14(21,22)23/h9H,1,3-7H2,2H3.
What are the key properties of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one?
2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one has a molecular weight of 385.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20727673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).