tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate

C11H16F2N2O2 — CID 145384041

IUPACtert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C(F)=C(N)C=CC1F
InChIInChI=1S/C11H16F2N2O2/c1-11(2,3)17-10(16)15-9-6(12)4-5-7(14)8(9)13/h4-6,9H,14H2,1-3H3,(H,15,16)
InChIKeyRYLZFEJKYGRTNF-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 145384041) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate
PubChem CID145384041
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Nametert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C(F)=C(N)C=CC1F
InChIInChI=1S/C11H16F2N2O2/c1-11(2,3)17-10(16)15-9-6(12)4-5-7(14)8(9)13/h4-6,9H,14H2,1-3H3,(H,15,16)
InChIKeyRYLZFEJKYGRTNF-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2E)-5,5-difluoroocta-2,7-dien-4-yl]carbamate
CID 15021210
tert-butyl N-[1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
CID 53846051
tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
CID 54542556
tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate
CID 70331875
tert-butyl N-[(E)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
CID 88710544
tert-butyl N-[(E)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-3-yl]carbamate
CID 88722087
tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
CID 123416566
tert-butyl N-[(Z,2E)-2-[2,2-difluoro-1-(methylideneamino)ethylidene]pent-3-enyl]carbamate
CID 138746650
tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
CID 164939496
tert-butyl N-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]carbamate
CID 173130105
tert-butyl N-(2-fluorocyclohexa-1,5-dien-1-yl)carbamate
CID 173225969
tert-butyl N-[(E)-5-fluorohex-4-en-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate (CID 145384041) is tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate is CC(C)(C)OC(=O)NC1C(F)=C(N)C=CC1F.
What is the InChIKey of tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is RYLZFEJKYGRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-11(2,3)17-10(16)15-9-6(12)4-5-7(14)8(9)13/h4-6,9H,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 246.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-2,6-difluorocyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 145384041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).