[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate

C23H16F22N2O6 — CID 154181812

IUPAC[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H16F22N2O6/c1-9-2-3-10(46-12(48)50-6-4-14(24,25)22(42,43)52-16(28,18(30,31)32)19(33,34)35)8-11(9)47-13(49)51-7-5-15(26,27)23(44,45)53-17(29,20(36,37)38)21(39,40)41/h2-3,8H,4-7H2,1H3,(H,46,48)(H,47,49)
InChIKeyXJBLQQVHXKMICA-UHFFFAOYSA-N
MW834.34 g/mol
LogP9.94
Rot. Bonds14

About [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate

[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate (PubChem CID 154181812) has the molecular formula C23H16F22N2O6 and a molecular weight of 834.34 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
PubChem CID154181812
Molecular FormulaC23H16F22N2O6
Molecular Weight834.34 g/mol
Exact Mass834.07
IUPAC Name[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H16F22N2O6/c1-9-2-3-10(46-12(48)50-6-4-14(24,25)22(42,43)52-16(28,18(30,31)32)19(33,34)35)8-11(9)47-13(49)51-7-5-15(26,27)23(44,45)53-17(29,20(36,37)38)21(39,40)41/h2-3,8H,4-7H2,1H3,(H,46,48)(H,47,49)
InChIKeyXJBLQQVHXKMICA-UHFFFAOYSA-N
XLogP9.94
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.34
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate?
The IUPAC name of [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate (CID 154181812) is [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate.
What is the SMILES notation for [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate?
The canonical SMILES for [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate is Cc1ccc(NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate?
The InChIKey is XJBLQQVHXKMICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F22N2O6/c1-9-2-3-10(46-12(48)50-6-4-14(24,25)22(42,43)52-16(28,18(30,31)32)19(33,34)35)8-11(9)47-13(49)51-7-5-15(26,27)23(44,45)53-17(29,20(36,37)38)21(39,40)41/h2-3,8H,4-7H2,1H3,(H,46,48)(H,47,49).
What are the key properties of [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate?
[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate has a molecular weight of 834.34 g/mol, XLogP of 9.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate is sourced from PubChem (CID 154181812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).