4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine

C11H11F3N2O2 — CID 170487835

IUPAC4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(7-9)16(17)18/h1,3,5-7H,2,4,15H2
InChIKeyFONVZDGJZMUPNU-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.98
Rot. Bonds4

About 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine

4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 170487835) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.22 g/mol. Its IUPAC name is 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID170487835
Molecular FormulaC11H11F3N2O2
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(7-9)16(17)18/h1,3,5-7H,2,4,15H2
InChIKeyFONVZDGJZMUPNU-UHFFFAOYSA-N
XLogP2.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(4-aminobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170487535
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
2-methyl-N-[[3-nitro-5-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 163731077
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
CID 170487790
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
CID 170479201
(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 115350765
3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 170487835) is 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine is NCCC=Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is FONVZDGJZMUPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)9-5-8(3-1-2-4-15)6-10(7-9)16(17)18/h1,3,5-7H,2,4,15H2.
What are the key properties of 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine?
4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 260.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170487835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).