2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one

C14H11ClF3NO2 — CID 135672019

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NO2/c15-11-5-4-8(6-10(11)14(16,17)18)19-7-9-12(20)2-1-3-13(9)21/h4-7,20H,1-3H2/b19-7+
InChIKeyVSTROKPFXOHSKV-FBCYGCLPSA-N
MW317.69 g/mol
LogP4.63
Rot. Bonds2

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one

2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135672019) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135672019
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3NO2/c15-11-5-4-8(6-10(11)14(16,17)18)19-7-9-12(20)2-1-3-13(9)21/h4-7,20H,1-3H2/b19-7+
InChIKeyVSTROKPFXOHSKV-FBCYGCLPSA-N
XLogP4.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 135427639
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 135595594
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]naphthalen-1-ol
CID 4532078
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
4-azido-1-chloro-2-(trifluoromethyl)benzene
CID 43154616
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
CID 135406836
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
[4-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7,8,9-hexahydro-2H-quinolizin-1-yl)diazene
CID 15633482

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 135672019) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1/C=N/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VSTROKPFXOHSKV-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-11-5-4-8(6-10(11)14(16,17)18)19-7-9-12(20)2-1-3-13(9)21/h4-7,20H,1-3H2/b19-7+.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one?
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 317.69 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135672019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).