(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate

C14H12F17NO2 — CID 22630725

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(N)=O
InChIInChI=1S/C14H12F17NO2/c1-6(2,34-5(32)33)3-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-4H2,1-2H3,(H2,32,33)
InChIKeyGLPWXMDHROSEOI-UHFFFAOYSA-N
MW549.22 g/mol
LogP6.65
Rot. Bonds10

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate (PubChem CID 22630725) has the molecular formula C14H12F17NO2 and a molecular weight of 549.22 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate
PubChem CID22630725
Molecular FormulaC14H12F17NO2
Molecular Weight549.22 g/mol
Exact Mass549.06
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(N)=O
InChIInChI=1S/C14H12F17NO2/c1-6(2,34-5(32)33)3-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-4H2,1-2H3,(H2,32,33)
InChIKeyGLPWXMDHROSEOI-UHFFFAOYSA-N
XLogP6.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
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2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate (CID 22630725) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate is CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(N)=O.
What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate?
The InChIKey is GLPWXMDHROSEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F17NO2/c1-6(2,34-5(32)33)3-4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-4H2,1-2H3,(H2,32,33).
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate?
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate has a molecular weight of 549.22 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) carbamate is sourced from PubChem (CID 22630725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).