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

C21H10BrCl2F7N2O — CID 5004761

IUPACN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C21H10BrCl2F7N2O/c22-11-5-9(2-4-14(11)34-8-10-1-3-12(23)13(24)6-10)7-32-33-20-18(27)16(25)15(21(29,30)31)17(26)19(20)28/h1-7,33H,8H2
InChIKeyPEVRFLLSGSDQQT-UHFFFAOYSA-N
MW590.12 g/mol
LogP8.36
Rot. Bonds6

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

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 5004761) has the molecular formula C21H10BrCl2F7N2O and a molecular weight of 590.12 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
PubChem CID5004761
Molecular FormulaC21H10BrCl2F7N2O
Molecular Weight590.12 g/mol
Exact Mass587.92
IUPAC NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C21H10BrCl2F7N2O/c22-11-5-9(2-4-14(11)34-8-10-1-3-12(23)13(24)6-10)7-32-33-20-18(27)16(25)15(21(29,30)31)17(26)19(20)28/h1-7,33H,8H2
InChIKeyPEVRFLLSGSDQQT-UHFFFAOYSA-N
XLogP8.36
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.12
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257661
N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 5004764
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841858
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 5004763
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
2-chloro-6-ethoxy-4-[(E)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135716080
N-[(E)-(3-chlorophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 134123964
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4991419
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110506076
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 5004761) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
The InChIKey is PEVRFLLSGSDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrCl2F7N2O/c22-11-5-9(2-4-14(11)34-8-10-1-3-12(23)13(24)6-10)7-32-33-20-18(27)16(25)15(21(29,30)31)17(26)19(20)28/h1-7,33H,8H2.
What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 590.12 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5004761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).