N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C21H13BrF3I2N3O3 — CID 126095239

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C21H13BrF3I2N3O3/c22-15-4-1-12(2-5-15)11-33-20-16(26)7-13(8-17(20)27)10-28-29-18-6-3-14(21(23,24)25)9-19(18)30(31)32/h1-10,29H,11H2/b28-10-
InChIKeyLZNLDZQVZHSDPV-LGUSAWBASA-N
MW746.06 g/mol
LogP7.61
Rot. Bonds7

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126095239) has the molecular formula C21H13BrF3I2N3O3 and a molecular weight of 746.06 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126095239
Molecular FormulaC21H13BrF3I2N3O3
Molecular Weight746.06 g/mol
Exact Mass744.82
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C21H13BrF3I2N3O3/c22-15-4-1-12(2-5-15)11-33-20-16(26)7-13(8-17(20)27)10-28-29-18-6-3-14(21(23,24)25)9-19(18)30(31)32/h1-10,29H,11H2/b28-10-
InChIKeyLZNLDZQVZHSDPV-LGUSAWBASA-N
XLogP7.61
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255
N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112950
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107077
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126075899
N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 124587001
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 21370918
2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126080552
N-[(Z)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101344
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126095239) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is LZNLDZQVZHSDPV-LGUSAWBASA-N. The full InChI is InChI=1S/C21H13BrF3I2N3O3/c22-15-4-1-12(2-5-15)11-33-20-16(26)7-13(8-17(20)27)10-28-29-18-6-3-14(21(23,24)25)9-19(18)30(31)32/h1-10,29H,11H2/b28-10-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 746.06 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126095239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).