1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene

C14H16F3NO4 — CID 159249644

IUPAC1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
SMILESCCOC(OCC)C(=Cc1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C14H16F3NO4/c1-3-21-13(22-4-2)12(18(19)20)9-10-6-5-7-11(8-10)14(15,16)17/h5-9,13H,3-4H2,1-2H3
InChIKeyKVCWFPDFSDTZHT-UHFFFAOYSA-N
MW319.28 g/mol
LogP3.72
Rot. Bonds7

About 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene

1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene (PubChem CID 159249644) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
PubChem CID159249644
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
SMILESCCOC(OCC)C(=Cc1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C14H16F3NO4/c1-3-21-13(22-4-2)12(18(19)20)9-10-6-5-7-11(8-10)14(15,16)17/h5-9,13H,3-4H2,1-2H3
InChIKeyKVCWFPDFSDTZHT-UHFFFAOYSA-N
XLogP3.72
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 10316515
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 54406153
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 150639885
3-methyl-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylidene]butan-1-amine
CID 79342888
1-[(Z)-2-bromo-2-fluoroethenyl]-3-(trifluoromethyl)benzene
CID 177498684
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene (CID 159249644) is 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene is CCOC(OCC)C(=Cc1cccc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene?
The InChIKey is KVCWFPDFSDTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-21-13(22-4-2)12(18(19)20)9-10-6-5-7-11(8-10)14(15,16)17/h5-9,13H,3-4H2,1-2H3.
What are the key properties of 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene?
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene has a molecular weight of 319.28 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 159249644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).