ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C9H8BrF9O2 — CID 155658105

IUPACethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)C(Br)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8BrF9O2/c1-2-21-5(20)4(10)3-6(11,12)7(13,14)8(15,16)9(17,18)19/h4H,2-3H2,1H3
InChIKeyNGFNXQBQQQCASI-UHFFFAOYSA-N
MW399.05 g/mol
LogP4.17
Rot. Bonds6

About ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 155658105) has the molecular formula C9H8BrF9O2 and a molecular weight of 399.05 g/mol. Its IUPAC name is ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Nameethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID155658105
Molecular FormulaC9H8BrF9O2
Molecular Weight399.05 g/mol
Exact Mass397.96
IUPAC Nameethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCCOC(=O)C(Br)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8BrF9O2/c1-2-21-5(20)4(10)3-6(11,12)7(13,14)8(15,16)9(17,18)19/h4H,2-3H2,1H3
InChIKeyNGFNXQBQQQCASI-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.05
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-hydroxy-4-(trifluoromethyl)heptanoate
CID 155658146
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetate
CID 15104073
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
ethyl 2-bromo-4-iodobutanoate
CID 58845550
ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
diethyl (2S)-2-bromobutanedioate
CID 10422366
ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate
CID 139988731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 155658105) is ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is CCOC(=O)C(Br)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is NGFNXQBQQQCASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF9O2/c1-2-21-5(20)4(10)3-6(11,12)7(13,14)8(15,16)9(17,18)19/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 399.05 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 155658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).