1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate

C17H21F2NO2 — CID 141411260

IUPAC1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate
SMILESC#CCC(CCc1cc(F)ccc1F)OC(=O)NC(C)(C)C
InChIInChI=1S/C17H21F2NO2/c1-5-6-14(22-16(21)20-17(2,3)4)9-7-12-11-13(18)8-10-15(12)19/h1,8,10-11,14H,6-7,9H2,2-4H3,(H,20,21)
InChIKeyPIZALZQVYKLJFF-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.81
Rot. Bonds5

About 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate

1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate (PubChem CID 141411260) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate
PubChem CID141411260
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate
SMILESC#CCC(CCc1cc(F)ccc1F)OC(=O)NC(C)(C)C
InChIInChI=1S/C17H21F2NO2/c1-5-6-14(22-16(21)20-17(2,3)4)9-7-12-11-13(18)8-10-15(12)19/h1,8,10-11,14H,6-7,9H2,2-4H3,(H,20,21)
InChIKeyPIZALZQVYKLJFF-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate 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

tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
1-[2-(2,5-difluorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111603978
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
CID 139293274
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
N-(1-amino-2-methylpropan-2-yl)-3-(2,5-difluorophenyl)propanamide
CID 119524062
5-(2,5-difluorophenyl)pentane-2,3-diol
CID 83936139
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
N-[2-(2,5-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110788175
4-(2,5-difluorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64666043
tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
CID 123851899
[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
CID 172551243

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate?
The IUPAC name of 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate (CID 141411260) is 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate.
What is the SMILES notation for 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate?
The canonical SMILES for 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate is C#CCC(CCc1cc(F)ccc1F)OC(=O)NC(C)(C)C.
What is the InChIKey of 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate?
The InChIKey is PIZALZQVYKLJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-5-6-14(22-16(21)20-17(2,3)4)9-7-12-11-13(18)8-10-15(12)19/h1,8,10-11,14H,6-7,9H2,2-4H3,(H,20,21).
What are the key properties of 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate?
1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate has a molecular weight of 309.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate is sourced from PubChem (CID 141411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).