[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

C19H22F12N2O3 — CID 102500143

IUPAC[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(C)(CN=C=O)C1
InChIInChI=1S/C19H22F12N2O3/c1-13(2)4-10(5-14(3,6-13)7-32-9-34)33-12(35)36-8-15(21,17(23,24)25)11(20)16(22,18(26,27)28)19(29,30)31/h10-11H,4-8H2,1-3H3,(H,33,35)
InChIKeyJFFUKDPCUMACLV-UHFFFAOYSA-N
MW554.37 g/mol
LogP6.07
Rot. Bonds7

About [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 102500143) has the molecular formula C19H22F12N2O3 and a molecular weight of 554.37 g/mol. Its IUPAC name is [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID102500143
Molecular FormulaC19H22F12N2O3
Molecular Weight554.37 g/mol
Exact Mass554.14
IUPAC Name[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate
SMILESCC1(C)CC(NC(=O)OCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(C)(CN=C=O)C1
InChIInChI=1S/C19H22F12N2O3/c1-13(2)4-10(5-14(3,6-13)7-32-9-34)33-12(35)36-8-15(21,17(23,24)25)11(20)16(22,18(26,27)28)19(29,30)31/h10-11H,4-8H2,1-3H3,(H,33,35)
InChIKeyJFFUKDPCUMACLV-UHFFFAOYSA-N
XLogP6.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.37
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate (CID 102500143) is [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is CC1(C)CC(NC(=O)OCC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(C)(CN=C=O)C1.
What is the InChIKey of [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is JFFUKDPCUMACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F12N2O3/c1-13(2)4-10(5-14(3,6-13)7-32-9-34)33-12(35)36-8-15(21,17(23,24)25)11(20)16(22,18(26,27)28)19(29,30)31/h10-11H,4-8H2,1-3H3,(H,33,35).
What are the key properties of [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate?
[2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 554.37 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentyl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 102500143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).