2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate

C22H26F16N2O4 — CID 88898625

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC1(CC(CC(C1)(C)CNC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)NC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)C
InChIInChI=1S/C22H26F16N2O4/c1-15(2)4-10(40-14(42)44-9-18(29,30)22(37,38)20(33,34)12(25)26)5-16(3,6-15)7-39-13(41)43-8-17(27,28)21(35,36)19(31,32)11(23)24/h10-12H,4-9H2,1-3H3,(H,39,41)(H,40,42)
InChIKeyUKCXYCTYCXZYKB-UHFFFAOYSA-N
MW686.40 g/mol
LogP8.10
Rot. Bonds15

About 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate

2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 88898625) has the molecular formula C22H26F16N2O4 and a molecular weight of 686.40 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID88898625
Molecular FormulaC22H26F16N2O4
Molecular Weight686.40 g/mol
Exact Mass686.16
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC1(CC(CC(C1)(C)CNC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)NC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)C
InChIInChI=1S/C22H26F16N2O4/c1-15(2)4-10(40-14(42)44-9-18(29,30)22(37,38)20(33,34)12(25)26)5-16(3,6-15)7-39-13(41)43-8-17(27,28)21(35,36)19(31,32)11(23)24/h10-12H,4-9H2,1-3H3,(H,39,41)(H,40,42)
InChIKeyUKCXYCTYCXZYKB-UHFFFAOYSA-N
XLogP8.10
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms44
Complexity1020

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.40
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

Diethylhexyl IPDI
CID 54482767
Dibutylhexyl IPDI
CID 71587602
Ethyl (3-{[(ethoxycarbonyl)amino]methyl}-3,5,5-trimethylcyclohexyl)carbamate
CID 2931362
2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 56926300
2-fluoroethyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 57527068
methyl N-[3-[(fluoromethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 57902256
2,2-difluoropropyl N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58289260
fluoromethyl N-[3-(2-fluoroethoxycarbonylamino)-3,5,5-trimethylcyclohexyl]carbamate
CID 58362310
(2,2-difluoro-2-propoxyethyl) N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58507675
2-fluoroethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 58534627
[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58816666
3-fluoropropyl N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
CID 58820688

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 88898625) is 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate is CC1(CC(CC(C1)(C)CNC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)NC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)C.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is UKCXYCTYCXZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F16N2O4/c1-15(2)4-10(40-14(42)44-9-18(29,30)22(37,38)20(33,34)12(25)26)5-16(3,6-15)7-39-13(41)43-8-17(27,28)21(35,36)19(31,32)11(23)24/h10-12H,4-9H2,1-3H3,(H,39,41)(H,40,42).
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate?
2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 686.40 g/mol, XLogP of 8.10, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl N-[[1,3,3-trimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 88898625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).