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

C22H16Br2F3N3O4 — CID 126112982

IUPACN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H16Br2F3N3O4/c1-33-20-9-14(8-17(24)21(20)34-12-13-2-5-16(23)6-3-13)11-28-29-18-7-4-15(22(25,26)27)10-19(18)30(31)32/h2-11,29H,12H2,1H3/b28-11-
InChIKeyOMIRMYORLUWLDV-FXMZOFOKSA-N
MW603.19 g/mol
LogP7.17
Rot. Bonds8

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

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126112982) has the molecular formula C22H16Br2F3N3O4 and a molecular weight of 603.19 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126112982
Molecular FormulaC22H16Br2F3N3O4
Molecular Weight603.19 g/mol
Exact Mass600.95
IUPAC NameN-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H16Br2F3N3O4/c1-33-20-9-14(8-17(24)21(20)34-12-13-2-5-16(23)6-3-13)11-28-29-18-7-4-15(22(25,26)27)10-19(18)30(31)32/h2-11,29H,12H2,1H3/b28-11-
InChIKeyOMIRMYORLUWLDV-FXMZOFOKSA-N
XLogP7.17
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126115143
N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111143
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072767
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126095239
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126106008
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107077
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112806
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126112428
4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126115288

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126112982) is N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is OMIRMYORLUWLDV-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H16Br2F3N3O4/c1-33-20-9-14(8-17(24)21(20)34-12-13-2-5-16(23)6-3-13)11-28-29-18-7-4-15(22(25,26)27)10-19(18)30(31)32/h2-11,29H,12H2,1H3/b28-11-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 603.19 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).