tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate

C19H30FNO2 — CID 171661724

IUPACtert-butyl N-[2-(4-fluorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H30FNO2/c1-5-6-7-8-9-16(15-10-12-17(20)13-11-15)14-21-18(22)23-19(2,3)4/h10-13,16H,5-9,14H2,1-4H3,(H,21,22)
InChIKeyOYCVHKMOCYULEC-UHFFFAOYSA-N
MW323.45 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate

tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate (PubChem CID 171661724) has the molecular formula C19H30FNO2 and a molecular weight of 323.45 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorophenyl)octyl]carbamate
PubChem CID171661724
Molecular FormulaC19H30FNO2
Molecular Weight323.45 g/mol
Exact Mass323.23
IUPAC Nametert-butyl N-[2-(4-fluorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H30FNO2/c1-5-6-7-8-9-16(15-10-12-17(20)13-11-15)14-21-18(22)23-19(2,3)4/h10-13,16H,5-9,14H2,1-4H3,(H,21,22)
InChIKeyOYCVHKMOCYULEC-UHFFFAOYSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate (CID 171661724) is tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate?
The InChIKey is OYCVHKMOCYULEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO2/c1-5-6-7-8-9-16(15-10-12-17(20)13-11-15)14-21-18(22)23-19(2,3)4/h10-13,16H,5-9,14H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate?
tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate has a molecular weight of 323.45 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorophenyl)octyl]carbamate is sourced from PubChem (CID 171661724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).