2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

C21H13F7N2O — CID 5004757

IUPAC2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H13F7N2O/c22-16-15(21(26,27)28)17(23)19(25)20(18(16)24)30-29-10-12-6-8-14(9-7-12)31-11-13-4-2-1-3-5-13/h1-10,30H,11H2
InChIKeyGOQDZYWEGURWJT-UHFFFAOYSA-N
MW442.33 g/mol
LogP6.29
Rot. Bonds6

About 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 5004757) has the molecular formula C21H13F7N2O and a molecular weight of 442.33 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID5004757
Molecular FormulaC21H13F7N2O
Molecular Weight442.33 g/mol
Exact Mass442.09
IUPAC Name2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H13F7N2O/c22-16-15(21(26,27)28)17(23)19(25)20(18(16)24)30-29-10-12-6-8-14(9-7-12)31-11-13-4-2-1-3-5-13/h1-10,30H,11H2
InChIKeyGOQDZYWEGURWJT-UHFFFAOYSA-N
XLogP6.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 56.29
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

2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 5004763
N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 7230041
1,1,2,2,3,3,3-heptafluoro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propan-1-amine
CID 126048176
2,3,5,6-tetrafluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 4643919
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
2-[4-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9466391
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 5004761
3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
CID 56725881
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
amino-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]methanethiol
CID 167065527
N-[(E)-(3-chlorophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 134123964
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (CID 5004757) is 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is GOQDZYWEGURWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N2O/c22-16-15(21(26,27)28)17(23)19(25)20(18(16)24)30-29-10-12-6-8-14(9-7-12)31-11-13-4-2-1-3-5-13/h1-10,30H,11H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 442.33 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5004757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).