tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate

C19H29F2NO2 — CID 171661731

IUPACtert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C19H29F2NO2/c1-5-6-7-8-9-14(13-22-18(23)24-19(2,3)4)15-10-16(20)12-17(21)11-15/h10-12,14H,5-9,13H2,1-4H3,(H,22,23)
InChIKeyORWUWEMNOGNXNA-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.54
Rot. Bonds8

About tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate

tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate (PubChem CID 171661731) has the molecular formula C19H29F2NO2 and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate
PubChem CID171661731
Molecular FormulaC19H29F2NO2
Molecular Weight341.44 g/mol
Exact Mass341.22
IUPAC Nametert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C19H29F2NO2/c1-5-6-7-8-9-14(13-22-18(23)24-19(2,3)4)15-10-16(20)12-17(21)11-15/h10-12,14H,5-9,13H2,1-4H3,(H,22,23)
InChIKeyORWUWEMNOGNXNA-UHFFFAOYSA-N
XLogP5.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.54
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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Related Compounds

ethyl N-(2-phenylethyl)carbamate
CID 247630
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 44818075
Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 23601101
tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760833
Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
Tmc-49A
CID 10176847
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
Carbamic acid, phenethyl-, isopropyl ester
CID 46078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate (CID 171661731) is tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate?
The InChIKey is ORWUWEMNOGNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2NO2/c1-5-6-7-8-9-14(13-22-18(23)24-19(2,3)4)15-10-16(20)12-17(21)11-15/h10-12,14H,5-9,13H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate?
tert-butyl N-[2-(3,5-difluorophenyl)octyl]carbamate has a molecular weight of 341.44 g/mol, XLogP of 5.54, 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-(3,5-difluorophenyl)octyl]carbamate is sourced from PubChem (CID 171661731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).