tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate

C17H24ClFN2O2 — CID 72734227

IUPACtert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-5-4-8-20-15(11-21)13-7-6-12(19)10-14(13)18/h6-7,10,15,20H,4-5,8-9,11H2,1-3H3
InChIKeyTVHUDYVAYDYBRZ-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.14
Rot. Bonds1

About tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate

tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate (PubChem CID 72734227) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate
PubChem CID72734227
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNC(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-5-4-8-20-15(11-21)13-7-6-12(19)10-14(13)18/h6-7,10,15,20H,4-5,8-9,11H2,1-3H3
InChIKeyTVHUDYVAYDYBRZ-UHFFFAOYSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
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2-[1-(2-chloro-6-fluorophenyl)ethylamino]-N-propan-2-ylacetamide
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tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
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2-(Boc-amino)-2-(2-chlorophenyl)ethanamine
CID 59536931
tert-butyl N-(2-amino-1-(3-chloro-5-fluorophenyl)ethyl)carbamate
CID 146081153
tert-butyl N-(2-amino-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)carbamate
CID 146081154
tert-butyl N-[2-amino-2-(3-chloro-5-fluorophenyl)ethyl]carbamate
CID 165621059
tert-butyl N-[2-amino-2-(2,3-dichlorophenyl)ethyl]carbamate
CID 165622318
tert-butyl N-[2-amino-2-(2-chloro-5-fluorophenyl)ethyl]carbamate
CID 165623626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate (CID 72734227) is tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCNC(c2ccc(F)cc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate?
The InChIKey is TVHUDYVAYDYBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-5-4-8-20-15(11-21)13-7-6-12(19)10-14(13)18/h6-7,10,15,20H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate?
tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 72734227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).