3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one

C12H10ClF3N2O — CID 91153863

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one
SMILESO=C1CCCC(=Nc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H10ClF3N2O/c13-10-4-7(12(14,15)16)6-17-11(10)18-8-2-1-3-9(19)5-8/h4,6H,1-3,5H2
InChIKeySBAMVMJTIOSTAU-UHFFFAOYSA-N
MW290.67 g/mol
LogP3.97
Rot. Bonds1

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one (PubChem CID 91153863) has the molecular formula C12H10ClF3N2O and a molecular weight of 290.67 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one
PubChem CID91153863
Molecular FormulaC12H10ClF3N2O
Molecular Weight290.67 g/mol
Exact Mass290.04
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one
SMILESO=C1CCCC(=Nc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H10ClF3N2O/c13-10-4-7(12(14,15)16)6-17-11(10)18-8-2-1-3-9(19)5-8/h4,6H,1-3,5H2
InChIKeySBAMVMJTIOSTAU-UHFFFAOYSA-N
XLogP3.97
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-(trifluoromethyl)-2-pyridinamine
CID 607248
3-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]amino}methylene)pentane-2,4-dione
CID 135408420
(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 2997562
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]tetrahydro-4(1H)-pyridinone O-methyloxime
CID 1477083
5-Chloro-3-(trifluoromethyl)pyridin-2-amine
CID 18988859
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-oxobutanamide
CID 1483733
(2Z)-2-[[(5-chloropyridin-2-yl)amino]methylidene]cyclohexan-1-one
CID 2314011
N-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ylidene}hydroxylamine
CID 3724710
3-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 135521129
1-(2-Amino-5-chloropyridin-3-yl)-2,2,2-trifluoroethanone
CID 18187284
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
CID 2779004
2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135539272

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one (CID 91153863) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one is O=C1CCCC(=Nc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one?
The InChIKey is SBAMVMJTIOSTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O/c13-10-4-7(12(14,15)16)6-17-11(10)18-8-2-1-3-9(19)5-8/h4,6H,1-3,5H2.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one has a molecular weight of 290.67 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imino]cyclohexan-1-one is sourced from PubChem (CID 91153863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).