tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate

C15H15F2NO3 — CID 176956925

IUPACtert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1c(C=O)ccc(F)c1F
InChIInChI=1S/C15H15F2NO3/c1-15(2,3)21-14(20)18-8-4-5-11-10(9-19)6-7-12(16)13(11)17/h6-7,9H,8H2,1-3H3,(H,18,20)
InChIKeyFAUQHVGIIPKYQH-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate

tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate (PubChem CID 176956925) has the molecular formula C15H15F2NO3 and a molecular weight of 295.28 g/mol. Its IUPAC name is tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
PubChem CID176956925
Molecular FormulaC15H15F2NO3
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Nametert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1c(C=O)ccc(F)c1F
InChIInChI=1S/C15H15F2NO3/c1-15(2,3)21-14(20)18-8-4-5-11-10(9-19)6-7-12(16)13(11)17/h6-7,9H,8H2,1-3H3,(H,18,20)
InChIKeyFAUQHVGIIPKYQH-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate (CID 176956925) is tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1c(C=O)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate?
The InChIKey is FAUQHVGIIPKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO3/c1-15(2,3)21-14(20)18-8-4-5-11-10(9-19)6-7-12(16)13(11)17/h6-7,9H,8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate has a molecular weight of 295.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate is sourced from PubChem (CID 176956925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).