tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate

C12H14F9NO2 — CID 164683500

IUPACtert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO2/c1-8(2,3)24-7(23)22-6-4-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h4-5H,6H2,1-3H3,(H,22,23)/b5-4+
InChIKeyOJCVINFPEFBBLW-SNAWJCMRSA-N
MW375.23 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate

tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate (PubChem CID 164683500) has the molecular formula C12H14F9NO2 and a molecular weight of 375.23 g/mol. Its IUPAC name is tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate
PubChem CID164683500
Molecular FormulaC12H14F9NO2
Molecular Weight375.23 g/mol
Exact Mass375.09
IUPAC Nametert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F9NO2/c1-8(2,3)24-7(23)22-6-4-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h4-5H,6H2,1-3H3,(H,22,23)/b5-4+
InChIKeyOJCVINFPEFBBLW-SNAWJCMRSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate (CID 164683500) is tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate?
The InChIKey is OJCVINFPEFBBLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14F9NO2/c1-8(2,3)24-7(23)22-6-4-5-9(13,14)10(15,16)11(17,18)12(19,20)21/h4-5H,6H2,1-3H3,(H,22,23)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate?
tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate has a molecular weight of 375.23 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]carbamate is sourced from PubChem (CID 164683500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).