1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

C16H12F3NO3 — CID 12052590

IUPAC1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESCOc1ccc(-c2ccc(/C(=C/[N+](=O)[O-])C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c1-23-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(10-20(21)22)16(17,18)19/h2-10H,1H3/b15-10-
InChIKeyLYQVGHUOGNIBEF-GDNBJRDFSA-N
MW323.27 g/mol
LogP4.54
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (PubChem CID 12052590) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
PubChem CID12052590
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESCOc1ccc(-c2ccc(/C(=C/[N+](=O)[O-])C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c1-23-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(10-20(21)22)16(17,18)19/h2-10H,1H3/b15-10-
InChIKeyLYQVGHUOGNIBEF-GDNBJRDFSA-N
XLogP4.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
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

1,2-dimethoxy-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 139121873
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
1-methoxy-4-[(Z)-1-nitrobut-1-en-2-yl]benzene
CID 146168276
1-methoxy-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 12634354
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-4-methoxybenzene
CID 118270621
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
1-methoxy-4-[(Z)-1,1,1-trifluorotridec-2-en-2-yl]benzene
CID 122222389
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
(Z)-4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbut-2-en-1-ol
CID 177392533
(2Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]butane-1,3-dione
CID 126370205
1-methoxy-3-[1-(3-methoxyphenyl)-2-nitroethenyl]benzene
CID 135076100
4-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 23509913

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (CID 12052590) is 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is COc1ccc(-c2ccc(/C(=C/[N+](=O)[O-])C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The InChIKey is LYQVGHUOGNIBEF-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-23-14-8-6-12(7-9-14)11-2-4-13(5-3-11)15(10-20(21)22)16(17,18)19/h2-10H,1H3/b15-10-.
What are the key properties of 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene has a molecular weight of 323.27 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is sourced from PubChem (CID 12052590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).