tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate

C15H27F3N2O2 — CID 107253235

IUPACtert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate
SMILESCC(CCCC(F)(F)F)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3N2O2/c1-12(8-7-9-15(16,17)18)19-10-5-6-11-20-13(21)22-14(2,3)4/h5-6,12,19H,7-11H2,1-4H3,(H,20,21)/b6-5+
InChIKeyKVAINONXWCKOHO-AATRIKPKSA-N
MW324.39 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate (PubChem CID 107253235) has the molecular formula C15H27F3N2O2 and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate
PubChem CID107253235
Molecular FormulaC15H27F3N2O2
Molecular Weight324.39 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate
SMILESCC(CCCC(F)(F)F)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H27F3N2O2/c1-12(8-7-9-15(16,17)18)19-10-5-6-11-20-13(21)22-14(2,3)4/h5-6,12,19H,7-11H2,1-4H3,(H,20,21)/b6-5+
InChIKeyKVAINONXWCKOHO-AATRIKPKSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
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-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate (CID 107253235) is tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate is CC(CCCC(F)(F)F)NC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate?
The InChIKey is KVAINONXWCKOHO-AATRIKPKSA-N. The full InChI is InChI=1S/C15H27F3N2O2/c1-12(8-7-9-15(16,17)18)19-10-5-6-11-20-13(21)22-14(2,3)4/h5-6,12,19H,7-11H2,1-4H3,(H,20,21)/b6-5+.
What are the key properties of tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate has a molecular weight of 324.39 g/mol, XLogP of 3.78, 8 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-(6,6,6-trifluorohexan-2-ylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107253235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).