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

C9H4Cl2F3NO2 — CID 88636479

IUPAC2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)=CC(F)(F)F)cc1Cl
InChIInChI=1S/C9H4Cl2F3NO2/c10-6-3-5(1-2-8(6)15(16)17)7(11)4-9(12,13)14/h1-4H
InChIKeyFELCTZZATBSRGG-UHFFFAOYSA-N
MW286.04 g/mol
LogP4.39
Rot. Bonds2

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

2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene (PubChem CID 88636479) has the molecular formula C9H4Cl2F3NO2 and a molecular weight of 286.04 g/mol. Its IUPAC name is 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene.

Molecular Properties

Compound Name2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene
PubChem CID88636479
Molecular FormulaC9H4Cl2F3NO2
Molecular Weight286.04 g/mol
Exact Mass284.96
IUPAC Name2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)=CC(F)(F)F)cc1Cl
InChIInChI=1S/C9H4Cl2F3NO2/c10-6-3-5(1-2-8(6)15(16)17)7(11)4-9(12,13)14/h1-4H
InChIKeyFELCTZZATBSRGG-UHFFFAOYSA-N
XLogP4.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 54.39
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

2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247
3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-(2-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 103873201
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene?
The IUPAC name of 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene (CID 88636479) is 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene.
What is the SMILES notation for 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene?
The canonical SMILES for 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene is O=[N+]([O-])c1ccc(C(Cl)=CC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene?
The InChIKey is FELCTZZATBSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3NO2/c10-6-3-5(1-2-8(6)15(16)17)7(11)4-9(12,13)14/h1-4H.
What are the key properties of 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene?
2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene has a molecular weight of 286.04 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-chloro-3,3,3-trifluoroprop-1-enyl)-1-nitrobenzene is sourced from PubChem (CID 88636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).