tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate

C16H27F3N2O2 — CID 107253259

IUPACtert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C16H27F3N2O2/c1-15(2,3)23-14(22)21-11-7-6-10-20-13-9-5-4-8-12(13)16(17,18)19/h6-7,12-13,20H,4-5,8-11H2,1-3H3,(H,21,22)/b7-6+
InChIKeyAVNMLIOFSRDYGK-VOTSOKGWSA-N
MW336.40 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate (PubChem CID 107253259) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate
PubChem CID107253259
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNC1CCCCC1C(F)(F)F
InChIInChI=1S/C16H27F3N2O2/c1-15(2,3)23-14(22)21-11-7-6-10-20-13-9-5-4-8-12(13)16(17,18)19/h6-7,12-13,20H,4-5,8-11H2,1-3H3,(H,21,22)/b7-6+
InChIKeyAVNMLIOFSRDYGK-VOTSOKGWSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate (CID 107253259) is tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNC1CCCCC1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate?
The InChIKey is AVNMLIOFSRDYGK-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-15(2,3)23-14(22)21-11-7-6-10-20-13-9-5-4-8-12(13)16(17,18)19/h6-7,12-13,20H,4-5,8-11H2,1-3H3,(H,21,22)/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate has a molecular weight of 336.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[[2-(trifluoromethyl)cyclohexyl]amino]but-2-enyl]carbamate is sourced from PubChem (CID 107253259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).