tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate

C19H29F3N2O2 — CID 171661738

IUPACtert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H29F3N2O2/c1-5-6-7-8-9-14(12-24-17(25)26-18(2,3)4)16-11-10-15(13-23-16)19(20,21)22/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyKKQZOTOVNHOBLC-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.68
Rot. Bonds8

About tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate

tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate (PubChem CID 171661738) has the molecular formula C19H29F3N2O2 and a molecular weight of 374.45 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate
PubChem CID171661738
Molecular FormulaC19H29F3N2O2
Molecular Weight374.45 g/mol
Exact Mass374.22
IUPAC Nametert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H29F3N2O2/c1-5-6-7-8-9-14(12-24-17(25)26-18(2,3)4)16-11-10-15(13-23-16)19(20,21)22/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,25)
InChIKeyKKQZOTOVNHOBLC-UHFFFAOYSA-N
XLogP5.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
Tert-Butyl {6-Oxo-6-[(Pyridin-3-Ylmethyl)amino]hexyl}carbamate
CID 91885508
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
N-[4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]cyclopropyl]amino]cyclohexyl]acetamide
CID 89518689
tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate
CID 9796325
tert-butyl N-((E)-(4-pyridin-2-ylphenyl)methylideneamino)carbamate
CID 9904297
tert-butyl N-(3-methylpyridin-4-yl)carbamate
CID 15273533
Tert-butyl 3-(pyridin-2-yl)piperazine-1-carboxylate
CID 72210356
N-Boc-2-aminomethylpyridine
CID 12069550
tert-Butyl (pyridin-3-ylmethyl)carbamate
CID 13948280

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate (CID 171661738) is tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate?
The InChIKey is KKQZOTOVNHOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2/c1-5-6-7-8-9-14(12-24-17(25)26-18(2,3)4)16-11-10-15(13-23-16)19(20,21)22/h10-11,13-14H,5-9,12H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate?
tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate has a molecular weight of 374.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(trifluoromethyl)-2-pyridinyl]octyl]carbamate is sourced from PubChem (CID 171661738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).