tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate

C15H18Cl2FNO2 — CID 170490248

IUPACtert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C15H18Cl2FNO2/c1-15(2,3)21-14(20)19-7-5-4-6-11-12(16)8-10(18)9-13(11)17/h4,6,8-9H,5,7H2,1-3H3,(H,19,20)
InChIKeyVPIJDYCMGPMSQY-UHFFFAOYSA-N
MW334.22 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170490248) has the molecular formula C15H18Cl2FNO2 and a molecular weight of 334.22 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate
PubChem CID170490248
Molecular FormulaC15H18Cl2FNO2
Molecular Weight334.22 g/mol
Exact Mass333.07
IUPAC Nametert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C15H18Cl2FNO2/c1-15(2,3)21-14(20)19-7-5-4-6-11-12(16)8-10(18)9-13(11)17/h4,6,8-9H,5,7H2,1-3H3,(H,19,20)
InChIKeyVPIJDYCMGPMSQY-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-amino-2-(2-chloro-5-fluorophenyl)ethyl]carbamate
CID 165623626
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
tert-butyl N-[3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]-2,2-difluoropropyl]carbamate
CID 57766542
1,1-Dimethylethyl N-[(3-chloro-4-fluorophenyl)methyl]carbamate
CID 63789584
[2-(3-Chloro-4-fluoro-phenyl)-ethyl]-carbamic acid ethyl ester
CID 66801676
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate (CID 170490248) is tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is VPIJDYCMGPMSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO2/c1-15(2,3)21-14(20)19-7-5-4-6-11-12(16)8-10(18)9-13(11)17/h4,6,8-9H,5,7H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 334.22 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).