1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene

C16H13F2NO2 — CID 115528222

IUPAC1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
SMILESO=[N+]([O-])/C(=C/c1cccc(C(F)F)c1)Cc1ccccc1
InChIInChI=1S/C16H13F2NO2/c17-16(18)14-8-4-7-13(9-14)11-15(19(20)21)10-12-5-2-1-3-6-12/h1-9,11,16H,10H2/b15-11+
InChIKeyVFWOQCSILUVLRD-RVDMUPIBSA-N
MW289.28 g/mol
LogP4.48
Rot. Bonds5

About 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene

1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene (PubChem CID 115528222) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
PubChem CID115528222
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
SMILESO=[N+]([O-])/C(=C/c1cccc(C(F)F)c1)Cc1ccccc1
InChIInChI=1S/C16H13F2NO2/c17-16(18)14-8-4-7-13(9-14)11-15(19(20)21)10-12-5-2-1-3-6-12/h1-9,11,16H,10H2/b15-11+
InChIKeyVFWOQCSILUVLRD-RVDMUPIBSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948601
1-fluoro-2-methyl-3-[(Z)-2-nitro-3-phenylprop-2-enyl]benzene
CID 67773637
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
CID 115530172
1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
CID 77133194
1-[3-(difluoromethyl)phenyl]-2-phenylethanol
CID 115527640
1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
CID 77113060
5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
CID 114239486
1-[3-(difluoromethyl)phenyl]propan-2-ol
CID 117280458

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene?
The IUPAC name of 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene (CID 115528222) is 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene.
What is the SMILES notation for 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene?
The canonical SMILES for 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene is O=[N+]([O-])/C(=C/c1cccc(C(F)F)c1)Cc1ccccc1.
What is the InChIKey of 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene?
The InChIKey is VFWOQCSILUVLRD-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-16(18)14-8-4-7-13(9-14)11-15(19(20)21)10-12-5-2-1-3-6-12/h1-9,11,16H,10H2/b15-11+.
What are the key properties of 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene?
1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene has a molecular weight of 289.28 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene is sourced from PubChem (CID 115528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).