tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate

C16H23F2NO2 — CID 166443113

IUPACtert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(c1ccccc1)C(F)F
InChIInChI=1S/C16H23F2NO2/c1-16(2,3)21-15(20)19-11-7-10-13(14(17)18)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyJDAHLJXBTRGASJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate

tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate (PubChem CID 166443113) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate
PubChem CID166443113
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nametert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCC(c1ccccc1)C(F)F
InChIInChI=1S/C16H23F2NO2/c1-16(2,3)21-15(20)19-11-7-10-13(14(17)18)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20)
InChIKeyJDAHLJXBTRGASJ-UHFFFAOYSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.34
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
Tmc-49A
CID 10176847
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
Carbamic acid, phenethyl-, isopropyl ester
CID 46078
tert-butyl N-(2-(4-iodophenyl)ethyl)carbamate
CID 58506895
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate?
The IUPAC name of tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate (CID 166443113) is tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate.
What is the SMILES notation for tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate?
The canonical SMILES for tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate is CC(C)(C)OC(=O)NCCCC(c1ccccc1)C(F)F.
What is the InChIKey of tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate?
The InChIKey is JDAHLJXBTRGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-16(2,3)21-15(20)19-11-7-10-13(14(17)18)12-8-5-4-6-9-12/h4-6,8-9,13-14H,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate?
tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate has a molecular weight of 299.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5,5-difluoro-4-phenylpentyl)carbamate is sourced from PubChem (CID 166443113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).