1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea

C10H11ClF3N5O2 — CID 135426551

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
SMILESCON=CNC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H11ClF3N5O2/c1-19(18-9(20)16-5-17-21-2)8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H2,16,17,18,20)
InChIKeySBDZMVFRZYDHMV-UHFFFAOYSA-N
MW325.68 g/mol
LogP1.99
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea (PubChem CID 135426551) has the molecular formula C10H11ClF3N5O2 and a molecular weight of 325.68 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
PubChem CID135426551
Molecular FormulaC10H11ClF3N5O2
Molecular Weight325.68 g/mol
Exact Mass325.06
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
SMILESCON=CNC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H11ClF3N5O2/c1-19(18-9(20)16-5-17-21-2)8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H2,16,17,18,20)
InChIKeySBDZMVFRZYDHMV-UHFFFAOYSA-N
XLogP1.99
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.68
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea
CID 135780163
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135439666
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-2-phenyl-3-thiophen-2-ylprop-2-enehydrazide
CID 1485137
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-N-ethylacetamide
CID 47256308
(3S,5R)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)-N',2-dimethyl-1,2-oxazolidine-5-carbohydrazide
CID 40822556
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxyethanimine
CID 3803727
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]acetic acid
CID 60829528
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propan-2-ol
CID 55037938
(E)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-methoxymethanimine
CID 43811221
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
CID 62825663
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]ethyl 2-(3,5-dichlorophenyl)acetate
CID 158730387

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea (CID 135426551) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea is CON=CNC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea?
The InChIKey is SBDZMVFRZYDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N5O2/c1-19(18-9(20)16-5-17-21-2)8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H2,16,17,18,20).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea has a molecular weight of 325.68 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea is sourced from PubChem (CID 135426551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).