2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol

C15H14ClF3N3O+ — CID 135847612

IUPAC2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CCNc1[nH+]cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF3N3O/c16-12-7-11(15(17,18)19)9-22-14(12)21-6-5-20-8-10-3-1-2-4-13(10)23/h1-4,7-9,23H,5-6H2,(H,21,22)/p+1/b20-8+
InChIKeyYVIRIHHGTNJKLT-DNTJNYDQSA-O
MW344.74 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol

2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol (PubChem CID 135847612) has the molecular formula C15H14ClF3N3O+ and a molecular weight of 344.74 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol
PubChem CID135847612
Molecular FormulaC15H14ClF3N3O+
Molecular Weight344.74 g/mol
Exact Mass344.08
IUPAC Name2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol
SMILESOc1ccccc1/C=N/CCNc1[nH+]cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF3N3O/c16-12-7-11(15(17,18)19)9-22-14(12)21-6-5-20-8-10-3-1-2-4-13(10)23/h1-4,7-9,23H,5-6H2,(H,21,22)/p+1/b20-8+
InChIKeyYVIRIHHGTNJKLT-DNTJNYDQSA-O
XLogP3.41
TPSA58.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.74
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136914398
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
2-[[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4688997
3-chloro-N-(2-imidazo[4,5-b]pyridin-3-ylethyl)-5-(trifluoromethyl)pyridin-1-ium-2-amine
CID 6986455
cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxovanadium(2+)
CID 158910145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol (CID 135847612) is 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol is Oc1ccccc1/C=N/CCNc1[nH+]cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol?
The InChIKey is YVIRIHHGTNJKLT-DNTJNYDQSA-O. The full InChI is InChI=1S/C15H13ClF3N3O/c16-12-7-11(15(17,18)19)9-22-14(12)21-6-5-20-8-10-3-1-2-4-13(10)23/h1-4,7-9,23H,5-6H2,(H,21,22)/p+1/b20-8+.
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol?
2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol has a molecular weight of 344.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]ethyliminomethyl]phenol is sourced from PubChem (CID 135847612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).