[cyano(difluoro)methyl] prop-2-ynyl carbonate

C6H3F2NO3 — CID 126722901

IUPAC[cyano(difluoro)methyl] prop-2-ynyl carbonate
SMILESC#CCOC(=O)OC(F)(F)C#N
InChIInChI=1S/C6H3F2NO3/c1-2-3-11-5(10)12-6(7,8)4-9/h1H,3H2
InChIKeyQSMOZMQGVXVHQA-UHFFFAOYSA-N
MW175.09 g/mol
LogP0.89
Rot. Bonds2

About [cyano(difluoro)methyl] prop-2-ynyl carbonate

[cyano(difluoro)methyl] prop-2-ynyl carbonate (PubChem CID 126722901) has the molecular formula C6H3F2NO3 and a molecular weight of 175.09 g/mol. Its IUPAC name is [cyano(difluoro)methyl] prop-2-ynyl carbonate.

Molecular Properties

Compound Name[cyano(difluoro)methyl] prop-2-ynyl carbonate
PubChem CID126722901
Molecular FormulaC6H3F2NO3
Molecular Weight175.09 g/mol
Exact Mass175.01
IUPAC Name[cyano(difluoro)methyl] prop-2-ynyl carbonate
SMILESC#CCOC(=O)OC(F)(F)C#N
InChIInChI=1S/C6H3F2NO3/c1-2-3-11-5(10)12-6(7,8)4-9/h1H,3H2
InChIKeyQSMOZMQGVXVHQA-UHFFFAOYSA-N
XLogP0.89
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.09
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano(difluoro)methyl] 1-fluoroethenyl carbonate
CID 126722898
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
bis(prop-2-ynyl) carbonate;butane-1,4-diol
CID 118455837
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
CID 88550304
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
2-[2-(2-prop-2-ynoxycarbonyloxyethoxy)ethoxy]ethyl prop-2-ynyl carbonate
CID 71403471
prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672160
prop-2-ynyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 123147594
prop-2-ynyl N-[3-fluoro-2,2-bis(fluoromethyl)propyl]carbamate
CID 13422499
2-prop-2-ynoxycarbonyloxyethyl 2-methylprop-2-enoate
CID 19937714
prop-2-ynyl 2-acetamidoacetate
CID 131210561

Frequently Asked Questions

What is the IUPAC name of [cyano(difluoro)methyl] prop-2-ynyl carbonate?
The IUPAC name of [cyano(difluoro)methyl] prop-2-ynyl carbonate (CID 126722901) is [cyano(difluoro)methyl] prop-2-ynyl carbonate.
What is the SMILES notation for [cyano(difluoro)methyl] prop-2-ynyl carbonate?
The canonical SMILES for [cyano(difluoro)methyl] prop-2-ynyl carbonate is C#CCOC(=O)OC(F)(F)C#N.
What is the InChIKey of [cyano(difluoro)methyl] prop-2-ynyl carbonate?
The InChIKey is QSMOZMQGVXVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2NO3/c1-2-3-11-5(10)12-6(7,8)4-9/h1H,3H2.
What are the key properties of [cyano(difluoro)methyl] prop-2-ynyl carbonate?
[cyano(difluoro)methyl] prop-2-ynyl carbonate has a molecular weight of 175.09 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(difluoro)methyl] prop-2-ynyl carbonate is sourced from PubChem (CID 126722901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).