2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate

C18H24F10N2O4 — CID 56926300

IUPAC2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)(F)C(F)(F)F)CC(C)(CNC(=O)OCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H24F10N2O4/c1-13(2)4-10(30-12(32)34-9-16(21,22)18(26,27)28)5-14(3,6-13)7-29-11(31)33-8-15(19,20)17(23,24)25/h10H,4-9H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyLIRGMAAVRHJRSC-UHFFFAOYSA-N
MW522.38 g/mol
LogP5.42
Rot. Bonds7

About 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate

2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate (PubChem CID 56926300) has the molecular formula C18H24F10N2O4 and a molecular weight of 522.38 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate
PubChem CID56926300
Molecular FormulaC18H24F10N2O4
Molecular Weight522.38 g/mol
Exact Mass522.16
IUPAC Name2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)(F)C(F)(F)F)CC(C)(CNC(=O)OCC(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H24F10N2O4/c1-13(2)4-10(30-12(32)34-9-16(21,22)18(26,27)28)5-14(3,6-13)7-29-11(31)33-8-15(19,20)17(23,24)25/h10H,4-9H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyLIRGMAAVRHJRSC-UHFFFAOYSA-N
XLogP5.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate (CID 56926300) is 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate is CC1(C)CC(NC(=O)OCC(F)(F)C(F)(F)F)CC(C)(CNC(=O)OCC(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate?
The InChIKey is LIRGMAAVRHJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F10N2O4/c1-13(2)4-10(30-12(32)34-9-16(21,22)18(26,27)28)5-14(3,6-13)7-29-11(31)33-8-15(19,20)17(23,24)25/h10H,4-9H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate?
2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate has a molecular weight of 522.38 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropoxycarbonylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56926300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).