3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride

C16H16ClF3N4O2 — CID 136821905

IUPAC3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride
SMILESNc1[nH+]c(NCc2ccc(C(F)(F)F)cc2)ccc1N1CCOC1=O.[Cl-]
InChIInChI=1S/C16H15F3N4O2.ClH/c17-16(18,19)11-3-1-10(2-4-11)9-21-13-6-5-12(14(20)22-13)23-7-8-25-15(23)24;/h1-6H,7-9H2,(H3,20,21,22);1H
InChIKeyTTZCFHXQTJZBHF-UHFFFAOYSA-N
MW388.78 g/mol
LogP-0.33
Rot. Bonds4

About 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride

3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride (PubChem CID 136821905) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride.

Molecular Properties

Compound Name3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride
PubChem CID136821905
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Name3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride
SMILESNc1[nH+]c(NCc2ccc(C(F)(F)F)cc2)ccc1N1CCOC1=O.[Cl-]
InChIInChI=1S/C16H15F3N4O2.ClH/c17-16(18,19)11-3-1-10(2-4-11)9-21-13-6-5-12(14(20)22-13)23-7-8-25-15(23)24;/h1-6H,7-9H2,(H3,20,21,22);1H
InChIKeyTTZCFHXQTJZBHF-UHFFFAOYSA-N
XLogP-0.33
TPSA81.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 112556092
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride
CID 136821865
3-[5-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]-1,3-oxazolidin-2-one
CID 110006719
2-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
CID 66269739
ethane;2-methylpropane;3-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 143049847
3-[2-[3-ethoxy-1-methyl-5-(trifluoromethyl)-2H-benzimidazol-2-yl]-6-methyl-3-pyridinyl]-1,3-oxazolidin-2-one
CID 175711521
3-[4-[[[3-(dimethylamino)pyrazin-2-yl]amino]methyl]phenyl]-1,3-oxazolidin-2-one
CID 133475744
2-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole-2,5-diamine
CID 103436967
3-[2-(aminomethyl)-4-fluorophenyl]-1,3-oxazolidin-2-one
CID 82015368
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 142664980
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
2-methyl-2-(2-oxoazetidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 1495534

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride?
The IUPAC name of 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride (CID 136821905) is 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride.
What is the SMILES notation for 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride?
The canonical SMILES for 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride is Nc1[nH+]c(NCc2ccc(C(F)(F)F)cc2)ccc1N1CCOC1=O.[Cl-].
What is the InChIKey of 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride?
The InChIKey is TTZCFHXQTJZBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2.ClH/c17-16(18,19)11-3-1-10(2-4-11)9-21-13-6-5-12(14(20)22-13)23-7-8-25-15(23)24;/h1-6H,7-9H2,(H3,20,21,22);1H.
What are the key properties of 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride?
3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride has a molecular weight of 388.78 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyridin-1-ium-3-yl]-1,3-oxazolidin-2-one chloride is sourced from PubChem (CID 136821905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).