2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate

C25H26F24N2O4 — CID 165365508

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
SMILESCC(CNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)CCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H26F24N2O4/c1-10(7-51-14(53)55-9-17(32,33)21(40,41)25(48,49)23(44,45)19(36,37)12(28)29)6-15(2,3)4-5-50-13(52)54-8-16(30,31)20(38,39)24(46,47)22(42,43)18(34,35)11(26)27/h10-12H,4-9H2,1-3H3,(H,50,52)(H,51,53)
InChIKeyBHYOBBBMGHCRFC-UHFFFAOYSA-N
MW874.44 g/mol
LogP9.76
Rot. Bonds21

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate (PubChem CID 165365508) has the molecular formula C25H26F24N2O4 and a molecular weight of 874.44 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
PubChem CID165365508
Molecular FormulaC25H26F24N2O4
Molecular Weight874.44 g/mol
Exact Mass874.15
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
SMILESCC(CNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)CCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H26F24N2O4/c1-10(7-51-14(53)55-9-17(32,33)21(40,41)25(48,49)23(44,45)19(36,37)12(28)29)6-15(2,3)4-5-50-13(52)54-8-16(30,31)20(38,39)24(46,47)22(42,43)18(34,35)11(26)27/h10-12H,4-9H2,1-3H3,(H,50,52)(H,51,53)
InChIKeyBHYOBBBMGHCRFC-UHFFFAOYSA-N
XLogP9.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.44
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate (CID 165365508) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate is CC(CNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC(C)(C)CCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate?
The InChIKey is BHYOBBBMGHCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F24N2O4/c1-10(7-51-14(53)55-9-17(32,33)21(40,41)25(48,49)23(44,45)19(36,37)12(28)29)6-15(2,3)4-5-50-13(52)54-8-16(30,31)20(38,39)24(46,47)22(42,43)18(34,35)11(26)27/h10-12H,4-9H2,1-3H3,(H,50,52)(H,51,53).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate has a molecular weight of 874.44 g/mol, XLogP of 9.76, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate is sourced from PubChem (CID 165365508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).