(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one

C15H16ClF3N2O — CID 129144784

IUPAC(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC/C(=C/Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C15H16ClF3N2O/c1-14(2)4-3-9(12(22)6-14)7-20-13-11(16)5-10(8-21-13)15(17,18)19/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)/b9-7-
InChIKeyXRAOLCXLMCEOML-CLFYSBASSA-N
MW332.75 g/mol
LogP4.83
Rot. Bonds2

About (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one

(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one (PubChem CID 129144784) has the molecular formula C15H16ClF3N2O and a molecular weight of 332.75 g/mol. Its IUPAC name is (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one
PubChem CID129144784
Molecular FormulaC15H16ClF3N2O
Molecular Weight332.75 g/mol
Exact Mass332.09
IUPAC Name(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC/C(=C/Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C15H16ClF3N2O/c1-14(2)4-3-9(12(22)6-14)7-20-13-11(16)5-10(8-21-13)15(17,18)19/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)/b9-7-
InChIKeyXRAOLCXLMCEOML-CLFYSBASSA-N
XLogP4.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

Luciferase-IN-4
CID 5310655
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 2997562
(6-Amino-5-chloropyridin-3-yl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 49866040
N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)pivalamide
CID 885766
6-Chloro-2-(4-fluoro-phenyl)-1H-[1,8]naphthyridin-4-one
CID 386580
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-oxobutanamide
CID 1483733
(2Z)-2-[[(5-chloropyridin-2-yl)amino]methylidene]cyclohexan-1-one
CID 2314011
1-(2-Amino-5-chloropyridin-3-yl)-2,2,2-trifluoroethanone
CID 18187284
N-benzoyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea
CID 1483748
2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135539272
3-[(5-Chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
CID 877830

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one (CID 129144784) is (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one is CC1(C)CC/C(=C/Nc2ncc(C(F)(F)F)cc2Cl)C(=O)C1.
What is the InChIKey of (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one?
The InChIKey is XRAOLCXLMCEOML-CLFYSBASSA-N. The full InChI is InChI=1S/C15H16ClF3N2O/c1-14(2)4-3-9(12(22)6-14)7-20-13-11(16)5-10(8-21-13)15(17,18)19/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)/b9-7-.
What are the key properties of (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one?
(2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one has a molecular weight of 332.75 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methylidene]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 129144784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).