tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate

C12H12ClFN2O2 — CID 162439866

IUPACtert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(C#N)cc1F
InChIInChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-10-5-8(13)7(6-15)4-9(10)14/h4-5H,1-3H3,(H,16,17)
InChIKeyZFIFXNPCACRCKS-UHFFFAOYSA-N
MW270.69 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate

tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate (PubChem CID 162439866) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
PubChem CID162439866
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Nametert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(C#N)cc1F
InChIInChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-10-5-8(13)7(6-15)4-9(10)14/h4-5H,1-3H3,(H,16,17)
InChIKeyZFIFXNPCACRCKS-UHFFFAOYSA-N
XLogP3.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[4-cyano-2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]carbamate
CID 162439920
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[5-(4-cyanobenzoyl)-2-fluorophenyl]carbamate
CID 166606828
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate (CID 162439866) is tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(C#N)cc1F.
What is the InChIKey of tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate?
The InChIKey is ZFIFXNPCACRCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-12(2,3)18-11(17)16-10-5-8(13)7(6-15)4-9(10)14/h4-5H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate?
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate has a molecular weight of 270.69 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate is sourced from PubChem (CID 162439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).