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

C21H12F8N2O — CID 5004763

IUPAC2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1ccc(COc2ccccc2C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C21H12F8N2O/c22-13-7-5-11(6-8-13)10-32-14-4-2-1-3-12(14)9-30-31-20-18(25)16(23)15(21(27,28)29)17(24)19(20)26/h1-9,31H,10H2
InChIKeyVCURJEGKEWWOTI-UHFFFAOYSA-N
MW460.32 g/mol
LogP6.43
Rot. Bonds6

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

2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 5004763) has the molecular formula C21H12F8N2O and a molecular weight of 460.32 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID5004763
Molecular FormulaC21H12F8N2O
Molecular Weight460.32 g/mol
Exact Mass460.08
IUPAC Name2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1ccc(COc2ccccc2C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C21H12F8N2O/c22-13-7-5-11(6-8-13)10-32-14-4-2-1-3-12(14)9-30-31-20-18(25)16(23)15(21(27,28)29)17(24)19(20)26/h1-9,31H,10H2
InChIKeyVCURJEGKEWWOTI-UHFFFAOYSA-N
XLogP6.43
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.43
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

2,3,4,5,6-pentafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 5080899
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
N-[[2-[(3,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 5004764
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 110337114
N-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 7231876
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 4992291
N-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841580
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-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 2859728
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339561
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline (CID 5004763) is 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline is Fc1ccc(COc2ccccc2C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is VCURJEGKEWWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F8N2O/c22-13-7-5-11(6-8-13)10-32-14-4-2-1-3-12(14)9-30-31-20-18(25)16(23)15(21(27,28)29)17(24)19(20)26/h1-9,31H,10H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline?
2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 460.32 g/mol, XLogP of 6.43, 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-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5004763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).