3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

C13H14ClF3N4O2 — CID 4315611

IUPAC3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCON=C(C)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N4O2/c1-7(20-22-2)11-4-9(23-21-11)6-19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,9H,4,6H2,1-2H3,(H,18,19)
InChIKeyOLABTGXLCHXHHW-UHFFFAOYSA-N
MW350.73 g/mol
LogP3.33
Rot. Bonds5

About 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 4315611) has the molecular formula C13H14ClF3N4O2 and a molecular weight of 350.73 g/mol. Its IUPAC name is 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID4315611
Molecular FormulaC13H14ClF3N4O2
Molecular Weight350.73 g/mol
Exact Mass350.08
IUPAC Name3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCON=C(C)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N4O2/c1-7(20-22-2)11-4-9(23-21-11)6-19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,9H,4,6H2,1-2H3,(H,18,19)
InChIKeyOLABTGXLCHXHHW-UHFFFAOYSA-N
XLogP3.33
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxamide
CID 2765101
[5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolyl](morpholino)methanone
CID 2765114
N~1~-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N~3~,N~3~-dimethyl-1,3-propanediamine
CID 3755918
1-[5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolyl]-1-ethanone
CID 4268252
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-[(methoxyamino)methylene]thiourea
CID 9655462
5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-N-[(methoxyamino)methylene]-4,5-dihydro-3-isoxazolecarboxamide
CID 135423149
5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide
CID 2773870
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-methoxypiperidin-4-imine
CID 1477083
5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylic acid
CID 2773871
5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-N-cyclopropyl-4,5-dihydro-3-isoxazolecarboxamide
CID 3719374
Ethyl 5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylate
CID 4264967
5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-N-[(hydroxyamino)methylene]-4,5-dihydro-3-isoxazolecarboxamide
CID 135473475

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine (CID 4315611) is 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is CON=C(C)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OLABTGXLCHXHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O2/c1-7(20-22-2)11-4-9(23-21-11)6-19-12-10(14)3-8(5-18-12)13(15,16)17/h3,5,9H,4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 350.73 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(N-methoxy-C-methylcarbonimidoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 4315611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).