tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate

C21H20ClF2NO2 — CID 58952079

IUPACtert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H20ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h6-11,13H,12,14H2,1-3H3
InChIKeyMPIWNNOQGBUYON-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate

tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate (PubChem CID 58952079) has the molecular formula C21H20ClF2NO2 and a molecular weight of 391.85 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate
PubChem CID58952079
Molecular FormulaC21H20ClF2NO2
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H20ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h6-11,13H,12,14H2,1-3H3
InChIKeyMPIWNNOQGBUYON-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-benzyl-N-(2-phenylethynyl)carbamate
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[(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidin-3-yl]-methyl-carbamic acid tert-butyl ester
CID 58303101
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate (CID 58952079) is tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(CC#Cc1ccc(Cl)cc1)Cc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
The InChIKey is MPIWNNOQGBUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2NO2/c1-21(2,3)27-20(26)25(14-16-8-11-18(23)19(24)13-16)12-4-5-15-6-9-17(22)10-7-15/h6-11,13H,12,14H2,1-3H3.
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate has a molecular weight of 391.85 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)prop-2-ynyl]-N-[(3,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 58952079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).