tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate

C14H16F2N2O4 — CID 126644009

IUPACtert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H16F2N2O4/c1-14(2,3)22-13(19)17-8-9-6-11(15)10(12(16)7-9)4-5-18(20)21/h4-7H,8H2,1-3H3,(H,17,19)/b5-4+
InChIKeyWEKHFNWOVKNRHH-SNAWJCMRSA-N
MW314.29 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate

tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate (PubChem CID 126644009) has the molecular formula C14H16F2N2O4 and a molecular weight of 314.29 g/mol. Its IUPAC name is tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
PubChem CID126644009
Molecular FormulaC14H16F2N2O4
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Nametert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H16F2N2O4/c1-14(2,3)22-13(19)17-8-9-6-11(15)10(12(16)7-9)4-5-18(20)21/h4-7H,8H2,1-3H3,(H,17,19)/b5-4+
InChIKeyWEKHFNWOVKNRHH-SNAWJCMRSA-N
XLogP3.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate
CID 165354172
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[(3-ethynyl-5-nitrophenyl)methyl]carbamate
CID 138985725
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate (CID 126644009) is tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)c(/C=C/[N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate?
The InChIKey is WEKHFNWOVKNRHH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16F2N2O4/c1-14(2,3)22-13(19)17-8-9-6-11(15)10(12(16)7-9)4-5-18(20)21/h4-7H,8H2,1-3H3,(H,17,19)/b5-4+.
What are the key properties of tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate?
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate has a molecular weight of 314.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 126644009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).