1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate

C9HClF16O2 — CID 87686124

IUPAC1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate
SMILESO=C(Cl)OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HClF16O2/c10-2(27)28-4(14,15)1(11)3(12,13)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H
InChIKeyBQOGPCKEJBZWQZ-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.03
Rot. Bonds7

About 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate (PubChem CID 87686124) has the molecular formula C9HClF16O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate.

Molecular Properties

Compound Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate
PubChem CID87686124
Molecular FormulaC9HClF16O2
Molecular Weight480.53 g/mol
Exact Mass479.94
IUPAC Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate
SMILESO=C(Cl)OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HClF16O2/c10-2(27)28-4(14,15)1(11)3(12,13)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H
InChIKeyBQOGPCKEJBZWQZ-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
2-(1,1,2,3,3,4,4,5,5,6,6,6-dodecafluorohexoxy)acetic acid
CID 71425836
10-ethenoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10-icosafluorodecane
CID 19765940
1,1,2,2,3,3,4,4,5,5,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-octacosafluorotetradecan-1-ol
CID 91384893
1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-1-ol
CID 174363014
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodecane-1-thiol
CID 18387026
1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecan-1-ol
CID 175326600
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
1,1,1,2,2,3,3,4,4,5,6,6-dodecafluoro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)hexane
CID 175759806
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)propanedioic acid
CID 21282521
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate
CID 88826729
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoyl chloride
CID 155662844

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate?
The IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate (CID 87686124) is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate.
What is the SMILES notation for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate?
The canonical SMILES for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate is O=C(Cl)OC(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate?
The InChIKey is BQOGPCKEJBZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HClF16O2/c10-2(27)28-4(14,15)1(11)3(12,13)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h1H.
What are the key properties of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate?
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate has a molecular weight of 480.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl carbonochloridate is sourced from PubChem (CID 87686124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).