tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C16H19F3N2O4 — CID 170491397

IUPACtert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(22)20-9-5-4-6-11-7-8-12(16(17,18)19)10-13(11)21(23)24/h4,6-8,10H,5,9H2,1-3H3,(H,20,22)
InChIKeyICJOXTXPMXKFKX-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170491397) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170491397
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Nametert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(22)20-9-5-4-6-11-7-8-12(16(17,18)19)10-13(11)21(23)24/h4,6-8,10H,5,9H2,1-3H3,(H,20,22)
InChIKeyICJOXTXPMXKFKX-UHFFFAOYSA-N
XLogP4.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
tert-butyl N-[4-(2-chloro-4-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491368
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491352
9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470492
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170491286
tert-butyl N-[3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170491397) is tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is ICJOXTXPMXKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-15(2,3)25-14(22)20-9-5-4-6-11-7-8-12(16(17,18)19)10-13(11)21(23)24/h4,6-8,10H,5,9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 360.33 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170491397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).