2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C25H31F15N2O4 — CID 88898560

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C25H31F15N2O4/c26-10-20(29,30)24(37,38)21(31,32)11-45-18(43)41-15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)42-19(44)46-12-22(33,34)25(39,40)23(35,36)17(27)28/h13-17H,1-12H2,(H,41,43)(H,42,44)
InChIKeyKLGFACACDMEDQH-UHFFFAOYSA-N
MW708.50 g/mol
LogP7.99
Rot. Bonds14

About 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 88898560) has the molecular formula C25H31F15N2O4 and a molecular weight of 708.50 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID88898560
Molecular FormulaC25H31F15N2O4
Molecular Weight708.50 g/mol
Exact Mass708.20
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C25H31F15N2O4/c26-10-20(29,30)24(37,38)21(31,32)11-45-18(43)41-15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)42-19(44)46-12-22(33,34)25(39,40)23(35,36)17(27)28/h13-17H,1-12H2,(H,41,43)(H,42,44)
InChIKeyKLGFACACDMEDQH-UHFFFAOYSA-N
XLogP7.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.50
LogP ≤ 57.99
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-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 88898560) is 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is O=C(NC1CCC(CC2CCC(NC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC2)CC1)OCC(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is KLGFACACDMEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F15N2O4/c26-10-20(29,30)24(37,38)21(31,32)11-45-18(43)41-15-5-1-13(2-6-15)9-14-3-7-16(8-4-14)42-19(44)46-12-22(33,34)25(39,40)23(35,36)17(27)28/h13-17H,1-12H2,(H,41,43)(H,42,44).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
2,2,3,3,4,4,5,5-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 708.50 g/mol, XLogP of 7.99, 14 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-octafluoropentyl N-[4-[[4-(2,2,3,3,4,4,5-heptafluoropentoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 88898560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).