1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate

C18H2ClF33O2 — CID 178076325

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
SMILESO=C(CCl)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H2ClF33O2/c19-1-2(53)54-18(51,52)16(46,47)14(42,43)12(38,39)10(34,35)8(30,31)6(26,27)4(22,23)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(44,45)17(48,49)50/h1H2
InChIKeyJOBVWLYZVRJCLT-UHFFFAOYSA-N
MW912.60 g/mol
LogP10.82
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate (PubChem CID 178076325) has the molecular formula C18H2ClF33O2 and a molecular weight of 912.60 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
PubChem CID178076325
Molecular FormulaC18H2ClF33O2
Molecular Weight912.60 g/mol
Exact Mass911.92
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
SMILESO=C(CCl)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H2ClF33O2/c19-1-2(53)54-18(51,52)16(46,47)14(42,43)12(38,39)10(34,35)8(30,31)6(26,27)4(22,23)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(44,45)17(48,49)50/h1H2
InChIKeyJOBVWLYZVRJCLT-UHFFFAOYSA-N
XLogP10.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.60
LogP ≤ 510.82
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate with MolForge

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Related Compounds

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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate (CID 178076325) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate is O=C(CCl)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate?
The InChIKey is JOBVWLYZVRJCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2ClF33O2/c19-1-2(53)54-18(51,52)16(46,47)14(42,43)12(38,39)10(34,35)8(30,31)6(26,27)4(22,23)3(20,21)5(24,25)7(28,29)9(32,33)11(36,37)13(40,41)15(44,45)17(48,49)50/h1H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate has a molecular weight of 912.60 g/mol, XLogP of 10.82, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate is sourced from PubChem (CID 178076325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).