diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane

C12H18F3O2P — CID 171093068

IUPACdiethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane
SMILESCCOP(CC1=CC=C(C(F)(F)F)CC1)OCC
InChIInChI=1S/C12H18F3O2P/c1-3-16-18(17-4-2)9-10-5-7-11(8-6-10)12(13,14)15/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyNFZSCCBBEICUBV-UHFFFAOYSA-N
MW282.24 g/mol
LogP4.58
Rot. Bonds6

About diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane

diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane (PubChem CID 171093068) has the molecular formula C12H18F3O2P and a molecular weight of 282.24 g/mol. Its IUPAC name is diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane.

Molecular Properties

Compound Namediethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane
PubChem CID171093068
Molecular FormulaC12H18F3O2P
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Namediethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane
SMILESCCOP(CC1=CC=C(C(F)(F)F)CC1)OCC
InChIInChI=1S/C12H18F3O2P/c1-3-16-18(17-4-2)9-10-5-7-11(8-6-10)12(13,14)15/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyNFZSCCBBEICUBV-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Cyclohex-1-enyl-difluoro-methyl)-phosphonic acid diethyl ester
CID 10563797
Ethoxy-methoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane
CID 171093017
1-[Diethoxyphosphoryl(difluoro)methyl]cyclopentene
CID 15418135
6-Diethoxyphosphoryl-7,7-difluoro-2-methylhept-2-ene
CID 23236893
3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene
CID 162536384
3-Diethoxyphosphoryl-1-(difluoromethyl)cyclopentene
CID 162536390
[(E)-2-(cyclohexen-1-yl)ethenyl]-diethoxyphosphane
CID 141828112

Frequently Asked Questions

What is the IUPAC name of diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane?
The IUPAC name of diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane (CID 171093068) is diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane.
What is the SMILES notation for diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane?
The canonical SMILES for diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane is CCOP(CC1=CC=C(C(F)(F)F)CC1)OCC.
What is the InChIKey of diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane?
The InChIKey is NFZSCCBBEICUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3O2P/c1-3-16-18(17-4-2)9-10-5-7-11(8-6-10)12(13,14)15/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane?
diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane has a molecular weight of 282.24 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]phosphane is sourced from PubChem (CID 171093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).