tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate

C14H18F2N2O2 — CID 169467550

IUPACtert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(N)ccc(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-14(2,3)20-13(19)18-8-4-5-9-11(17)7-6-10(15)12(9)16/h4-7H,8,17H2,1-3H3,(H,18,19)
InChIKeyNKQWXCWQNZWGBU-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate (PubChem CID 169467550) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
PubChem CID169467550
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(N)ccc(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-14(2,3)20-13(19)18-8-4-5-9-11(17)7-6-10(15)12(9)16/h4-7H,8,17H2,1-3H3,(H,18,19)
InChIKeyNKQWXCWQNZWGBU-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[3-(3-amino-6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169467128
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-(3-amino-6-methoxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169467480
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate (CID 169467550) is tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1c(N)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate?
The InChIKey is NKQWXCWQNZWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-14(2,3)20-13(19)18-8-4-5-9-11(17)7-6-10(15)12(9)16/h4-7H,8,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate has a molecular weight of 284.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).