N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

C25H20Cl2F7N3O — CID 5004764

IUPACN-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2F7N3O/c1-3-37(4-2)15-7-6-14(18(10-15)38-12-13-5-8-16(26)17(27)9-13)11-35-36-24-22(30)20(28)19(25(32,33)34)21(29)23(24)31/h5-11,36H,3-4,12H2,1-2H3
InChIKeyDVEXKNMSIAAKTL-UHFFFAOYSA-N
MW582.35 g/mol
LogP8.44
Rot. Bonds9

About N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 5004764) has the molecular formula C25H20Cl2F7N3O and a molecular weight of 582.35 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
PubChem CID5004764
Molecular FormulaC25H20Cl2F7N3O
Molecular Weight582.35 g/mol
Exact Mass581.09
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2F7N3O/c1-3-37(4-2)15-7-6-14(18(10-15)38-12-13-5-8-16(26)17(27)9-13)11-35-36-24-22(30)20(28)19(25(32,33)34)21(29)23(24)31/h5-11,36H,3-4,12H2,1-2H3
InChIKeyDVEXKNMSIAAKTL-UHFFFAOYSA-N
XLogP8.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.35
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 5004761
2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 5004763
N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257661
3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline
CID 5497840
2-chloro-6-ethoxy-4-[(E)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135716080
N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine
CID 18527337
2,3,4,5,6-pentafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 5080899
N-[(Z)-[4-(diethylamino)-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126070953
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841858
N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 3110875
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
3-chloro-N-[(E)-[2-[(2-chloro-6-fluorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]benzamide
CID 83290831

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 5004764) is N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is CCN(CC)c1ccc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The InChIKey is DVEXKNMSIAAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F7N3O/c1-3-37(4-2)15-7-6-14(18(10-15)38-12-13-5-8-16(26)17(27)9-13)11-35-36-24-22(30)20(28)19(25(32,33)34)21(29)23(24)31/h5-11,36H,3-4,12H2,1-2H3.
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 582.35 g/mol, XLogP of 8.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5004764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).