tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate

C14H22FNO2 — CID 139397655

IUPACtert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C1=CCC(F)C=C1
InChIInChI=1S/C14H22FNO2/c1-10(11-5-7-12(15)8-6-11)9-16-13(17)18-14(2,3)4/h5-7,10,12H,8-9H2,1-4H3,(H,16,17)
InChIKeyKPXDCTNJOJWPJF-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.37
Rot. Bonds3

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

tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate (PubChem CID 139397655) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate
PubChem CID139397655
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C1=CCC(F)C=C1
InChIInChI=1S/C14H22FNO2/c1-10(11-5-7-12(15)8-6-11)9-16-13(17)18-14(2,3)4/h5-7,10,12H,8-9H2,1-4H3,(H,16,17)
InChIKeyKPXDCTNJOJWPJF-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate (CID 139397655) is tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)C1=CCC(F)C=C1.
What is the InChIKey of tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate?
The InChIKey is KPXDCTNJOJWPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-10(11-5-7-12(15)8-6-11)9-16-13(17)18-14(2,3)4/h5-7,10,12H,8-9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate?
tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate has a molecular weight of 255.33 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)propyl]carbamate is sourced from PubChem (CID 139397655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).