(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate

C20H24F3NO2 — CID 141442715

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate
SMILESC=CC=CC=C(C=CC=CC=CC=CC)NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C20H24F3NO2/c1-5-7-9-10-11-12-14-16-17(15-13-8-6-2)24-18(25)26-19(3,4)20(21,22)23/h5-16H,2H2,1,3-4H3,(H,24,25)
InChIKeyTZOXQDKFZNVPND-UHFFFAOYSA-N
MW367.41 g/mol
LogP5.92
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate (PubChem CID 141442715) has the molecular formula C20H24F3NO2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate
PubChem CID141442715
Molecular FormulaC20H24F3NO2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate
SMILESC=CC=CC=C(C=CC=CC=CC=CC)NC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C20H24F3NO2/c1-5-7-9-10-11-12-14-16-17(15-13-8-6-2)24-18(25)26-19(3,4)20(21,22)23/h5-16H,2H2,1,3-4H3,(H,24,25)
InChIKeyTZOXQDKFZNVPND-UHFFFAOYSA-N
XLogP5.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate (CID 141442715) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate is C=CC=CC=C(C=CC=CC=CC=CC)NC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate?
The InChIKey is TZOXQDKFZNVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO2/c1-5-7-9-10-11-12-14-16-17(15-13-8-6-2)24-18(25)26-19(3,4)20(21,22)23/h5-16H,2H2,1,3-4H3,(H,24,25).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate has a molecular weight of 367.41 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-pentadeca-1,3,5,7,9,11,13-heptaen-6-ylcarbamate is sourced from PubChem (CID 141442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).