1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

C9H5ClF3NO2 — CID 125476354

IUPAC1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5+
InChIKeyZOIXATVLRHXVRL-VMPITWQZSA-N
MW251.59 g/mol
LogP3.52
Rot. Bonds2

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

1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (PubChem CID 125476354) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
PubChem CID125476354
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(\c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H5ClF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5+
InChIKeyZOIXATVLRHXVRL-VMPITWQZSA-N
XLogP3.52
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 ≤ 53.52
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

ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methyl-3-nitrophenyl)but-2-en-1-one
CID 68519479
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
(E)-3-(4-chlorophenyl)-2-(trifluoromethyl)prop-2-enal
CID 115040534
1-chloro-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
CID 15339962
1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 59896589
[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 70519252
4-chloro(13C)benzoic acid
CID 66995527
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
4-chlorobenzoic acid;fluoromethane
CID 174932068
(4-chlorophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane
CID 15587414

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The IUPAC name of 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (CID 125476354) is 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is O=[N+]([O-])/C=C(\c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The InChIKey is ZOIXATVLRHXVRL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5+.
What are the key properties of 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene has a molecular weight of 251.59 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is sourced from PubChem (CID 125476354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).