tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate

C14H16Cl2FNO2 — CID 169468686

IUPACtert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO2/c1-14(2,3)20-13(19)18-6-4-5-9-7-12(17)11(16)8-10(9)15/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyGAIPTJQDSVGVHL-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169468686) has the molecular formula C14H16Cl2FNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169468686
Molecular FormulaC14H16Cl2FNO2
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Nametert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2FNO2/c1-14(2,3)20-13(19)18-6-4-5-9-7-12(17)11(16)8-10(9)15/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyGAIPTJQDSVGVHL-UHFFFAOYSA-N
XLogP4.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
CID 162649255
ethyl N-[2-(2-chloro-6-fluorophenyl)ethyl]carbamate
CID 2804989
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
CID 25030687
Tert-butyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 10562991
tert-butyl N-[2-(2-chloro-4-fluorophenyl)ethyl]carbamate
CID 12117734
tert-butyl N-[(E)-2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 13320144
tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
CID 54296057
[2-(4-Chloro-3-fluoro-phenyl)-ethyl]-carbamic acid ethyl ester
CID 66803927
tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 66982956
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 66982958
tert-butyl N-[(Z)-2-[(3-chlorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 66982991
tert-butyl N-[2-[(3-chlorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 66982992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate (CID 169468686) is tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(F)c(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is GAIPTJQDSVGVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO2/c1-14(2,3)20-13(19)18-6-4-5-9-7-12(17)11(16)8-10(9)15/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 320.19 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).