3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C22H18ClF3N4O4 — CID 4104220

IUPAC3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-14(28-29-21-20(23)12-16(13-27-21)22(24,25)26)15-2-6-18(7-3-15)33-10-11-34-19-8-4-17(5-9-19)30(31)32/h2-9,12-13H,10-11H2,1H3,(H,27,29)
InChIKeyMYXCRCMZNICUQC-UHFFFAOYSA-N
MW494.86 g/mol
LogP5.96
Rot. Bonds9

About 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 4104220) has the molecular formula C22H18ClF3N4O4 and a molecular weight of 494.86 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID4104220
Molecular FormulaC22H18ClF3N4O4
Molecular Weight494.86 g/mol
Exact Mass494.10
IUPAC Name3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18ClF3N4O4/c1-14(28-29-21-20(23)12-16(13-27-21)22(24,25)26)15-2-6-18(7-3-15)33-10-11-34-19-8-4-17(5-9-19)30(31)32/h2-9,12-13H,10-11H2,1H3,(H,27,29)
InChIKeyMYXCRCMZNICUQC-UHFFFAOYSA-N
XLogP5.96
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.86
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 4104220) is 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine is CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is MYXCRCMZNICUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4/c1-14(28-29-21-20(23)12-16(13-27-21)22(24,25)26)15-2-6-18(7-3-15)33-10-11-34-19-8-4-17(5-9-19)30(31)32/h2-9,12-13H,10-11H2,1H3,(H,27,29).
What are the key properties of 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 494.86 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 4104220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).