benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C19H17F3N2O4 — CID 170494981

IUPACbenzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-15(11-17(12-16)24(26)27)8-4-5-9-23-18(25)28-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,23,25)
InChIKeyMFLGQDYBGIXAEA-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.94
Rot. Bonds7

About benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170494981) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170494981
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namebenzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-15(11-17(12-16)24(26)27)8-4-5-9-23-18(25)28-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,23,25)
InChIKeyMFLGQDYBGIXAEA-UHFFFAOYSA-N
XLogP4.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.94
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

benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
CID 170494454
benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170494981) is benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is MFLGQDYBGIXAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-15(11-17(12-16)24(26)27)8-4-5-9-23-18(25)28-13-14-6-2-1-3-7-14/h1-4,6-8,10-12H,5,9,13H2,(H,23,25).
What are the key properties of benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 394.35 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).