ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate

C10H11ClF8O2 — CID 15751750

IUPACethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H11ClF8O2/c1-3-21-6(20)4-5(2)7(12,13)8(14,15)9(16,17)10(11,18)19/h5H,3-4H2,1-2H3
InChIKeyYAWCKEQQLQVWNI-UHFFFAOYSA-N
MW350.63 g/mol
LogP4.31
Rot. Bonds7

About ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate

ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate (PubChem CID 15751750) has the molecular formula C10H11ClF8O2 and a molecular weight of 350.63 g/mol. Its IUPAC name is ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate.

Molecular Properties

Compound Nameethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
PubChem CID15751750
Molecular FormulaC10H11ClF8O2
Molecular Weight350.63 g/mol
Exact Mass350.03
IUPAC Nameethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
SMILESCCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C10H11ClF8O2/c1-3-21-6(20)4-5(2)7(12,13)8(14,15)9(16,17)10(11,18)19/h5H,3-4H2,1-2H3
InChIKeyYAWCKEQQLQVWNI-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 54.31
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 (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387
ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
CID 14984513
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
CID 87454036

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate?
The IUPAC name of ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate (CID 15751750) is ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate.
What is the SMILES notation for ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate?
The canonical SMILES for ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate is CCOC(=O)CC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate?
The InChIKey is YAWCKEQQLQVWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF8O2/c1-3-21-6(20)4-5(2)7(12,13)8(14,15)9(16,17)10(11,18)19/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate?
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate has a molecular weight of 350.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate is sourced from PubChem (CID 15751750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).