N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

C16H14ClF3N2O2 — CID 110841727

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2cccc(C(F)(F)F)c2)c(Cl)c1OC
InChIInChI=1S/C16H14ClF3N2O2/c1-23-13-7-6-10(14(17)15(13)24-2)9-21-22-12-5-3-4-11(8-12)16(18,19)20/h3-9,22H,1-2H3
InChIKeyATJFFSWOCOQNOU-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.82
Rot. Bonds5

About N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841727) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841727
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1ccc(C=NNc2cccc(C(F)(F)F)c2)c(Cl)c1OC
InChIInChI=1S/C16H14ClF3N2O2/c1-23-13-7-6-10(14(17)15(13)24-2)9-21-22-12-5-3-4-11(8-12)16(18,19)20/h3-9,22H,1-2H3
InChIKeyATJFFSWOCOQNOU-UHFFFAOYSA-N
XLogP4.82
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 110841513
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841663
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
3-chloro-5-(trifluoromethyl)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6143287
N-[(2,3,4-trimethoxyphenyl)methylideneamino]aniline
CID 5062184
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841736
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841674
3-[(2Z)-2-[(2,3,4-trimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7066821
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline
CID 136704769
N-[(3-methylphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841664

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 110841727) is N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is COc1ccc(C=NNc2cccc(C(F)(F)F)c2)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is ATJFFSWOCOQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-23-13-7-6-10(14(17)15(13)24-2)9-21-22-12-5-3-4-11(8-12)16(18,19)20/h3-9,22H,1-2H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 358.75 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).