2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C15H14ClF3N2O2 — CID 123997464

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C=Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C15H14ClF3N2O2/c1-14(2)4-11(22)9(12(23)5-14)7-21-13-10(16)3-8(6-20-13)15(17,18)19/h3,6-7,9H,4-5H2,1-2H3
InChIKeySEJZKYFJGOQGNN-UHFFFAOYSA-N
MW346.74 g/mol
LogP4.03
Rot. Bonds2

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 123997464) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID123997464
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C=Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C15H14ClF3N2O2/c1-14(2)4-11(22)9(12(23)5-14)7-21-13-10(16)3-8(6-20-13)15(17,18)19/h3,6-7,9H,4-5H2,1-2H3
InChIKeySEJZKYFJGOQGNN-UHFFFAOYSA-N
XLogP4.03
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135521129
2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135539272
2-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135408419
(Z)-3-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 136277701
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one
CID 91153863
(E)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5,5-trimethylhept-1-en-3-one
CID 129144769
(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one
CID 129144784
(E)-4-(2-amino-5-chloro-3-pyridinyl)-2-[(3,4-difluorophenyl)methyl]but-3-enal
CID 169905275
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexanecarboxamide
CID 4188469
1-[1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone
CID 63846336
1-[1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanone
CID 63846910

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 123997464) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C=Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is SEJZKYFJGOQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-14(2)4-11(22)9(12(23)5-14)7-21-13-10(16)3-8(6-20-13)15(17,18)19/h3,6-7,9H,4-5H2,1-2H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 346.74 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 123997464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).