prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C7H5F6NO2 — CID 71672160

IUPACprop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESC#CCOC(=O)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c1-2-3-16-5(15)14-4(6(8,9)10)7(11,12)13/h1,4H,3H2,(H,14,15)
InChIKeyLMGQDBGZUVSHFY-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.84
Rot. Bonds2

About prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 71672160) has the molecular formula C7H5F6NO2 and a molecular weight of 249.11 g/mol. Its IUPAC name is prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID71672160
Molecular FormulaC7H5F6NO2
Molecular Weight249.11 g/mol
Exact Mass249.02
IUPAC Nameprop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESC#CCOC(=O)NC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6NO2/c1-2-3-16-5(15)14-4(6(8,9)10)7(11,12)13/h1,4H,3H2,(H,14,15)
InChIKeyLMGQDBGZUVSHFY-UHFFFAOYSA-N
XLogP1.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672142
prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
CID 13314992
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791
methyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 23234717
prop-2-ynyl N-[3-fluoro-2,2-bis(fluoromethyl)propyl]carbamate
CID 13422499
prop-2-ynyl N-chlorosulfonylcarbamate
CID 55280788
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
prop-2-ynyl N-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]carbamate
CID 2727124
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 71672160) is prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is C#CCOC(=O)NC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is LMGQDBGZUVSHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6NO2/c1-2-3-16-5(15)14-4(6(8,9)10)7(11,12)13/h1,4H,3H2,(H,14,15).
What are the key properties of prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 249.11 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 71672160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).