tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate

C13H23F3N2O2 — CID 141103196

IUPACtert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)C1CCCCNC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)18(9-13(14,15)16)10-6-4-5-7-17-8-10/h10,17H,4-9H2,1-3H3
InChIKeyHTTRENRZUMERFF-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 141103196) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID141103196
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nametert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)C1CCCCNC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)18(9-13(14,15)16)10-6-4-5-7-17-8-10/h10,17H,4-9H2,1-3H3
InChIKeyHTTRENRZUMERFF-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N-(2,2-difluoroethyl)-N-piperidin-3-ylcarbamate
CID 84711204
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-(2-fluoroethyl)-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 87304052
tert-butyl N-(3-fluoropropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 58365097
tert-butyl N-cyclobutyl-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 167504034
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
CID 141141954
tert-butyl N-cyclohexyl-N-(2-hydroxy-2-methylbutyl)carbamate
CID 174542178
tert-butyl N-cyclopropyl-N-[[(2S)-piperidin-2-yl]methyl]carbamate
CID 96555647
N-(2,2-dimethylpropyl)-N-[(3R)-piperidin-3-yl]carbamate
CID 56924039
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
2-[cyclooctyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 22476048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate (CID 141103196) is tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)C1CCCCNC1.
What is the InChIKey of tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is HTTRENRZUMERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)20-11(19)18(9-13(14,15)16)10-6-4-5-7-17-8-10/h10,17H,4-9H2,1-3H3.
What are the key properties of tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 296.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 141103196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).