tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate

C14H17F2N3O2 — CID 115599033

IUPACtert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H17F2N3O2/c1-14(2,3)21-13(20)19-5-4-18-12-10(15)6-9(8-17)7-11(12)16/h6-7,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyODOXWGGRAFOJCY-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate

tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate (PubChem CID 115599033) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
PubChem CID115599033
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H17F2N3O2/c1-14(2,3)21-13(20)19-5-4-18-12-10(15)6-9(8-17)7-11(12)16/h6-7,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyODOXWGGRAFOJCY-UHFFFAOYSA-N
XLogP2.77
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate (CID 115599033) is tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c(F)cc(C#N)cc1F.
What is the InChIKey of tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate?
The InChIKey is ODOXWGGRAFOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c1-14(2,3)21-13(20)19-5-4-18-12-10(15)6-9(8-17)7-11(12)16/h6-7,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate?
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate has a molecular weight of 297.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate is sourced from PubChem (CID 115599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).