1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea

C10H12ClF3N5O2+ — CID 135780163

IUPAC1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea
SMILESCO/N=C/NC(=O)NN(C)c1[nH+]cc(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)/p+1
InChIKeySBDZMVFRZYDHMV-UHFFFAOYSA-O
MW326.69 g/mol
LogP1.41
Rot. Bonds4

About 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea

1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea (PubChem CID 135780163) has the molecular formula C10H12ClF3N5O2+ and a molecular weight of 326.69 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea
PubChem CID135780163
Molecular FormulaC10H12ClF3N5O2+
Molecular Weight326.69 g/mol
Exact Mass326.06
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea
SMILESCO/N=C/NC(=O)NN(C)c1[nH+]cc(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)/p+1
InChIKeySBDZMVFRZYDHMV-UHFFFAOYSA-O
XLogP1.41
TPSA80.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-pyridinyl]-methylamino]-3-(methoxyiminomethyl)urea
CID 135426551
methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
CID 54469910
2-[2-chloro-4-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 63668275
methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261
2-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]-N-cyclopropylacetamide
CID 9025331
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 5-(trifluoromethyl)pyridin-1-ium-2-carboxylate
CID 162726848
ethyl 2-[2-chloro-N-methyl-4-(trifluoromethyl)anilino]acetate
CID 91410981
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea
CID 135473476
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methoxyethanimine
CID 3803727
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135439666
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea (CID 135780163) is 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea is CO/N=C/NC(=O)NN(C)c1[nH+]cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea?
The InChIKey is SBDZMVFRZYDHMV-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea?
1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea has a molecular weight of 326.69 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-methylamino]-3-[(E)-methoxyiminomethyl]urea is sourced from PubChem (CID 135780163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).