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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Related Compounds

tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate
CID 123692015
tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate
CID 145384041
ethyl N-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)carbamate
CID 163684566
tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
CID 164939496
tert-butyl N-[(E)-5-fluorohex-4-en-3-yl]carbamate
CID 174672706
tert-Butyl cyclohexa-2,4-dien-1-ylcarbamate
CID 45091864
tert-butyl N-hex-4-en-3-ylcarbamate
CID 75089264
tert-butyl N-(3-methylidenehex-4-en-2-yl)carbamate
CID 91284097
tert-butyl N-[(Z)-4-methylidenehept-5-en-3-yl]carbamate
CID 121338581
tert-butyl N-(6-methylcyclohexa-2,4-dien-1-yl)carbamate
CID 123503387
tert-butyl N-(4-aminocyclohexa-2,4-dien-1-yl)carbamate
CID 140648922
tert-butyl N-(6-bromo-6-chlorocyclohexa-2,4-dien-1-yl)carbamate
CID 151582926

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).