2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

C14H8Br2F3N3O3 — CID 137129344

IUPAC2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H8Br2F3N3O3/c15-9-3-7(13(23)10(16)5-9)6-20-21-11-2-1-8(14(17,18)19)4-12(11)22(24)25/h1-6,21,23H/b20-6-
InChIKeyKGACLERIPOCFMZ-IOXNKQMXSA-N
MW483.04 g/mol
LogP5.29
Rot. Bonds4

About 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol

2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (PubChem CID 137129344) has the molecular formula C14H8Br2F3N3O3 and a molecular weight of 483.04 g/mol. Its IUPAC name is 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
PubChem CID137129344
Molecular FormulaC14H8Br2F3N3O3
Molecular Weight483.04 g/mol
Exact Mass480.89
IUPAC Name2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H8Br2F3N3O3/c15-9-3-7(13(23)10(16)5-9)6-20-21-11-2-1-8(14(17,18)19)4-12(11)22(24)25/h1-6,21,23H/b20-6-
InChIKeyKGACLERIPOCFMZ-IOXNKQMXSA-N
XLogP5.29
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4159654
4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 137043402
2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135678799
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099948
N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126103936
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol (CID 137129344) is 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
The InChIKey is KGACLERIPOCFMZ-IOXNKQMXSA-N. The full InChI is InChI=1S/C14H8Br2F3N3O3/c15-9-3-7(13(23)10(16)5-9)6-20-21-11-2-1-8(14(17,18)19)4-12(11)22(24)25/h1-6,21,23H/b20-6-.
What are the key properties of 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol?
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol has a molecular weight of 483.04 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137129344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).