tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate

C14H23F3N2O3 — CID 86804554

IUPACtert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NC(=O)CC(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(21)19-10-6-4-5-9(7-10)18-11(20)8-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyJLNPPPKGQZNVPU-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate

tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate (PubChem CID 86804554) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate
PubChem CID86804554
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(NC(=O)CC(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(21)19-10-6-4-5-9(7-10)18-11(20)8-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyJLNPPPKGQZNVPU-UHFFFAOYSA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-[2-(2,2,2-trifluoroethoxy)ethylamino]cyclohexyl]carbamate
CID 103720230
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
CID 118227156
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[4-(3,3-dimethylbutanoylamino)cyclohexyl]carbamate
CID 86277406
tert-butyl N-[(3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]carbamate;molecular hydrogen
CID 158239331
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[(1R,3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]cyclohexyl]carbamate
CID 129446084
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate (CID 86804554) is tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(NC(=O)CC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate?
The InChIKey is JLNPPPKGQZNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(21)19-10-6-4-5-9(7-10)18-11(20)8-14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate?
tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,3,3-trifluoropropanoylamino)cyclohexyl]carbamate is sourced from PubChem (CID 86804554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).