tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate

C11H15ClFNO2 — CID 70331875

IUPACtert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(Cl)=C(F)C1
InChIInChI=1S/C11H15ClFNO2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyPYGTWODOSPBSGL-UHFFFAOYSA-N
MW247.70 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 70331875) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate
PubChem CID70331875
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Nametert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC(Cl)=C(F)C1
InChIInChI=1S/C11H15ClFNO2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyPYGTWODOSPBSGL-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate (CID 70331875) is tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate is CC(C)(C)OC(=O)NC1C=CC(Cl)=C(F)C1.
What is the InChIKey of tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is PYGTWODOSPBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-11(2,3)16-10(15)14-7-4-5-8(12)9(13)6-7/h4-5,7H,6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 247.70 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 70331875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).