methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

C8H3ClF12O2 — CID 2782477

IUPACmethyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H3ClF12O2/c1-23-2(22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(9,20)21/h1H3
InChIKeyLFJYRZDDNDXLQI-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.17
Rot. Bonds6

About methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate (PubChem CID 2782477) has the molecular formula C8H3ClF12O2 and a molecular weight of 394.54 g/mol. Its IUPAC name is methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate.

Molecular Properties

Compound Namemethyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
PubChem CID2782477
Molecular FormulaC8H3ClF12O2
Molecular Weight394.54 g/mol
Exact Mass393.96
IUPAC Namemethyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C8H3ClF12O2/c1-23-2(22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(9,20)21/h1H3
InChIKeyLFJYRZDDNDXLQI-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
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

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CID 2737119
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CID 22166240
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-methyloctanamide
CID 3450851
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
CID 11058590
methyl 2,2,3,3,4,4-hexafluoro-5-hydroxypentanoate
CID 88623685
methyl 2,2,3,3,4,4,5,5-octafluoro-6-hydroxy-6-methoxyhexanoate
CID 171417883
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
N-tert-butyl-9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3532396
9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4107079
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate?
The IUPAC name of methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate (CID 2782477) is methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate.
What is the SMILES notation for methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate?
The canonical SMILES for methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate?
The InChIKey is LFJYRZDDNDXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF12O2/c1-23-2(22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(9,20)21/h1H3.
What are the key properties of methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate?
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate has a molecular weight of 394.54 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 methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate is sourced from PubChem (CID 2782477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).