[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C20H35F3N2O5 — CID 58816666

IUPAC[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(OCCF)(F)F)C
InChIInChI=1S/C20H35F3N2O5/c1-5-6-8-28-16(26)24-13-19(4)11-15(10-18(2,3)12-19)25-17(27)29-14-20(22,23)30-9-7-21/h15H,5-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWMLMPTGWBQORFM-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.60
Rot. Bonds13

About [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate

[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 58816666) has the molecular formula C20H35F3N2O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID58816666
Molecular FormulaC20H35F3N2O5
Molecular Weight440.50 g/mol
Exact Mass440.25
IUPAC Name[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(OCCF)(F)F)C
InChIInChI=1S/C20H35F3N2O5/c1-5-6-8-28-16(26)24-13-19(4)11-15(10-18(2,3)12-19)25-17(27)29-14-20(22,23)30-9-7-21/h15H,5-14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWMLMPTGWBQORFM-UHFFFAOYSA-N
XLogP4.60
TPSA85.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity563

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Dimethylamino)ethoxy]ethyl ({5-[({2-[2-(dimethylamino)ethoxy]ethoxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)carbamate
CID 53424022
Diethylhexyl IPDI
CID 54482767
Ethyl (3-{[(ethoxycarbonyl)amino]methyl}-3,5,5-trimethylcyclohexyl)carbamate
CID 2931362
Carbamic acid, N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-, C,C'-(oxydi-2,1-ethanediyl) ester
CID 112131
2-Butoxyethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 21156064
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
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-[4-[[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]butoxy]ethyl N-[[5-(fluoromethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 58937546
fluoromethyl N-[3-[(2-fluoroethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 58937549

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 58816666) is [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)OCC(OCCF)(F)F)C.
What is the InChIKey of [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is WMLMPTGWBQORFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3N2O5/c1-5-6-8-28-16(26)24-13-19(4)11-15(10-18(2,3)12-19)25-17(27)29-14-20(22,23)30-9-7-21/h15H,5-14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
[2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(2-fluoroethoxy)ethyl] N-[3-[(butoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 58816666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).