tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate

C14H17ClFNO2 — CID 54296057

IUPACtert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClFNO2/c1-14(2,3)19-13(18)17-9-11(8-16)10-4-6-12(15)7-5-10/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeySAWPMWQJLNOFKY-UHFFFAOYSA-N
MW285.75 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate (PubChem CID 54296057) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
PubChem CID54296057
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClFNO2/c1-14(2,3)19-13(18)17-9-11(8-16)10-4-6-12(15)7-5-10/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeySAWPMWQJLNOFKY-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 54.18
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-chlorophenyl)-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate (CID 54296057) is tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate?
The InChIKey is SAWPMWQJLNOFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-14(2,3)19-13(18)17-9-11(8-16)10-4-6-12(15)7-5-10/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-3-fluoroprop-2-enyl]carbamate has a molecular weight of 285.75 g/mol, XLogP of 4.18, 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-chlorophenyl)-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 54296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).