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

C21H15ClF4N2O — CID 110841537

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESFc1cccc(Cl)c1COc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF4N2O/c22-19-5-2-6-20(23)18(19)13-29-17-9-7-14(8-10-17)12-27-28-16-4-1-3-15(11-16)21(24,25)26/h1-12,28H,13H2
InChIKeyAQFCCIPOMRAIIN-UHFFFAOYSA-N
MW422.81 g/mol
LogP6.52
Rot. Bonds6

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

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841537) has the molecular formula C21H15ClF4N2O and a molecular weight of 422.81 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841537
Molecular FormulaC21H15ClF4N2O
Molecular Weight422.81 g/mol
Exact Mass422.08
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESFc1cccc(Cl)c1COc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF4N2O/c22-19-5-2-6-20(23)18(19)13-29-17-9-7-14(8-10-17)12-27-28-16-4-1-3-15(11-16)21(24,25)26/h1-12,28H,13H2
InChIKeyAQFCCIPOMRAIIN-UHFFFAOYSA-N
XLogP6.52
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.81
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382186
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841674
2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 46495426
N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818810
1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382016
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
2-[(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136733347
N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340711
4-chloro-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110840683
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841540
N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339740

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline (CID 110841537) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline is Fc1cccc(Cl)c1COc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is AQFCCIPOMRAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O/c22-19-5-2-6-20(23)18(19)13-29-17-9-7-14(8-10-17)12-27-28-16-4-1-3-15(11-16)21(24,25)26/h1-12,28H,13H2.
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 422.81 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).