2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C19H31F3N2O4 — CID 71233696

IUPAC2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3N2O4/c1-2-27-17(25)23-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)24-18(26)28-12-19(20,21)22/h13-16H,2-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJJCAZNZPCXUXRS-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.53
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 71233696) has the molecular formula C19H31F3N2O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID71233696
Molecular FormulaC19H31F3N2O4
Molecular Weight408.46 g/mol
Exact Mass408.22
IUPAC Name2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC(F)(F)F)CC2)CC1
InChIInChI=1S/C19H31F3N2O4/c1-2-27-17(25)23-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)24-18(26)28-12-19(20,21)22/h13-16H,2-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyJJCAZNZPCXUXRS-UHFFFAOYSA-N
XLogP4.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 71233696) is 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is CCOC(=O)NC1CCC(CC2CCC(NC(=O)OCC(F)(F)F)CC2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is JJCAZNZPCXUXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N2O4/c1-2-27-17(25)23-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)24-18(26)28-12-19(20,21)22/h13-16H,2-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[4-[[4-(ethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 71233696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).