[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate

C11H8Cl2F3N3O2 — CID 162549210

IUPAC[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)Cl)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8Cl2F3N3O2/c1-5(19-10(13)20)2-8(17)21-9-7(12)3-6(4-18-9)11(14,15)16/h2-4,17H,1H3,(H,19,20)/b5-2-,17-8+
InChIKeySUIDMNOGGNHURM-AUZWGAGXSA-N
MW342.10 g/mol
LogP3.96
Rot. Bonds3

About [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate

[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate (PubChem CID 162549210) has the molecular formula C11H8Cl2F3N3O2 and a molecular weight of 342.10 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate
PubChem CID162549210
Molecular FormulaC11H8Cl2F3N3O2
Molecular Weight342.10 g/mol
Exact Mass340.99
IUPAC Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate
SMILES[H]/N=C(\C=C(\C)NC(=O)Cl)Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8Cl2F3N3O2/c1-5(19-10(13)20)2-8(17)21-9-7(12)3-6(4-18-9)11(14,15)16/h2-4,17H,1H3,(H,19,20)/b5-2-,17-8+
InChIKeySUIDMNOGGNHURM-AUZWGAGXSA-N
XLogP3.96
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
CID 126963696
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
[2-nitro-4-(trifluoromethyl)phenyl] (Z)-3-(propan-2-ylcarbamoylamino)but-2-enimidate
CID 154536196
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate (CID 162549210) is [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate is [H]/N=C(\C=C(\C)NC(=O)Cl)Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate?
The InChIKey is SUIDMNOGGNHURM-AUZWGAGXSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3O2/c1-5(19-10(13)20)2-8(17)21-9-7(12)3-6(4-18-9)11(14,15)16/h2-4,17H,1H3,(H,19,20)/b5-2-,17-8+.
What are the key properties of [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate?
[3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate has a molecular weight of 342.10 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)-2-pyridinyl] (Z)-3-(carbonochloridoylamino)but-2-enimidate is sourced from PubChem (CID 162549210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).