tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate

C14H21ClFNO2 — CID 123692015

IUPACtert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C1C=CC(Cl)=CC1F
InChIInChI=1S/C14H21ClFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(15)8-11(10)16/h6-8,10-12H,5H2,1-4H3,(H,17,18)
InChIKeyPERBXYSAAKLBLY-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate

tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate (PubChem CID 123692015) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate
PubChem CID123692015
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Nametert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C1C=CC(Cl)=CC1F
InChIInChI=1S/C14H21ClFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(15)8-11(10)16/h6-8,10-12H,5H2,1-4H3,(H,17,18)
InChIKeyPERBXYSAAKLBLY-UHFFFAOYSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate (CID 123692015) is tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)C1C=CC(Cl)=CC1F.
What is the InChIKey of tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate?
The InChIKey is PERBXYSAAKLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-5-12(17-13(18)19-14(2,3)4)10-7-6-9(15)8-11(10)16/h6-8,10-12H,5H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate?
tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate has a molecular weight of 289.78 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloro-6-fluorocyclohexa-2,4-dien-1-yl)propyl]carbamate is sourced from PubChem (CID 123692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).