3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde

C14H6Cl2F3NO4 — CID 4770149

IUPAC3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESO=Cc1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H6Cl2F3NO4/c15-9-3-7(6-21)4-10(16)13(9)24-12-2-1-8(14(17,18)19)5-11(12)20(22)23/h1-6H
InChIKeyZPBWLQGDDNQCEZ-UHFFFAOYSA-N
MW380.11 g/mol
LogP5.53
Rot. Bonds4

About 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde

3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde (PubChem CID 4770149) has the molecular formula C14H6Cl2F3NO4 and a molecular weight of 380.11 g/mol. Its IUPAC name is 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
PubChem CID4770149
Molecular FormulaC14H6Cl2F3NO4
Molecular Weight380.11 g/mol
Exact Mass378.96
IUPAC Name3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESO=Cc1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H6Cl2F3NO4/c15-9-3-7(6-21)4-10(16)13(9)24-12-2-1-8(14(17,18)19)5-11(12)20(22)23/h1-6H
InChIKeyZPBWLQGDDNQCEZ-UHFFFAOYSA-N
XLogP5.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.11
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126083873
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126098935
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827
methyl 4-[[(E)-2-cyano-3-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126087493
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126094926
1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100
5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 82000164
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The IUPAC name of 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde (CID 4770149) is 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde.
What is the SMILES notation for 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The canonical SMILES for 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde is O=Cc1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The InChIKey is ZPBWLQGDDNQCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NO4/c15-9-3-7(6-21)4-10(16)13(9)24-12-2-1-8(14(17,18)19)5-11(12)20(22)23/h1-6H.
What are the key properties of 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde has a molecular weight of 380.11 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde is sourced from PubChem (CID 4770149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).