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

C9H5ClF3NO2 — CID 101491955

IUPAC1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-3-1-2-4-7(6)14(15)16/h1-5H/b8-5-
InChIKeyWWDOZCXTUWPYID-YVMONPNESA-N
MW251.59 g/mol
LogP3.74
Rot. Bonds2

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

1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene (PubChem CID 101491955) 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]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
PubChem CID101491955
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-3-1-2-4-7(6)14(15)16/h1-5H/b8-5-
InChIKeyWWDOZCXTUWPYID-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'}

Analyze 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-nitro-2-(2-nitroethenyl)benzene
CID 59408863
sodium 2-nitrobenzaldehyde
CID 23669302
(E)-2,3-bis(2-nitrophenyl)prop-2-en-1-ol
CID 10542203
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
ethane;2-nitrobenzaldehyde
CID 91029364
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene?
The IUPAC name of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene (CID 101491955) is 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene?
The InChIKey is WWDOZCXTUWPYID-YVMONPNESA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-8(9(11,12)13)5-6-3-1-2-4-7(6)14(15)16/h1-5H/b8-5-.
What are the key properties of 1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-nitrobenzene?
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2-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]-2-nitrobenzene is sourced from PubChem (CID 101491955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).