N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline

C22H17Cl2F3N2O2 — CID 110841858

IUPACN-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2F3N2O2/c1-30-20-9-3-14(11-21(20)31-13-15-2-8-18(23)19(24)10-15)12-28-29-17-6-4-16(5-7-17)22(25,26)27/h2-12,29H,13H2,1H3
InChIKeyHLMDXADEVJVITB-UHFFFAOYSA-N
MW469.29 g/mol
LogP7.05
Rot. Bonds7

About N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline

N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 110841858) has the molecular formula C22H17Cl2F3N2O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID110841858
Molecular FormulaC22H17Cl2F3N2O2
Molecular Weight469.29 g/mol
Exact Mass468.06
IUPAC NameN-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2F3N2O2/c1-30-20-9-3-14(11-21(20)31-13-15-2-8-18(23)19(24)10-15)12-28-29-17-6-4-16(5-7-17)22(25,26)27/h2-12,29H,13H2,1H3
InChIKeyHLMDXADEVJVITB-UHFFFAOYSA-N
XLogP7.05
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
N-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841957
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
N-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]aniline
CID 169384243
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126041904
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
2-chloro-6-methoxy-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137065454
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841250
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224
3-chloro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506478

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline (CID 110841858) is N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline is COc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is HLMDXADEVJVITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O2/c1-30-20-9-3-14(11-21(20)31-13-15-2-8-18(23)19(24)10-15)12-28-29-17-6-4-16(5-7-17)22(25,26)27/h2-12,29H,13H2,1H3.
What are the key properties of N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 469.29 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 110841858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).