1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene

C9H5ClF3NO2 — CID 11299727

IUPAC1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C(\Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-1-3-7(4-2-6)14(15)16/h1-5H/b8-5-
InChIKeyZEUMVZJUACBUTF-YVMONPNESA-N
MW251.59 g/mol
LogP3.74
Rot. Bonds2

About 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene

1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene (PubChem CID 11299727) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
PubChem CID11299727
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(/C=C(\Cl)C(F)(F)F)cc1
InChIInChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-1-3-7(4-2-6)14(15)16/h1-5H/b8-5-
InChIKeyZEUMVZJUACBUTF-YVMONPNESA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 53.74
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-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
CID 101491955
1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-4-phenylbenzene
CID 134838792
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
CID 54560648
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
(E)-3,3,3-trifluoro-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-1-en-2-amine
CID 46185041
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
1-[(Z)-2-bromo-2-methylsulfonylethenyl]-4-nitrobenzene
CID 162400501

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene?
The IUPAC name of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene (CID 11299727) is 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(/C=C(\Cl)C(F)(F)F)cc1.
What is the InChIKey of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene?
The InChIKey is ZEUMVZJUACBUTF-YVMONPNESA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-1-3-7(4-2-6)14(15)16/h1-5H/b8-5-.
What are the key properties of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene?
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene has a molecular weight of 251.59 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene is sourced from PubChem (CID 11299727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).