2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene

C18H21F3O2 — CID 134884973

IUPAC2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1ccc(C(F)(F)F)cc1C#CC1CCCCC1
InChIInChI=1S/C18H21F3O2/c1-22-17(23-2)16-11-10-15(18(19,20)21)12-14(16)9-8-13-6-4-3-5-7-13/h10-13,17H,3-7H2,1-2H3
InChIKeyKPDXYHJGLFUDFZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.93
Rot. Bonds3

About 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene

2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 134884973) has the molecular formula C18H21F3O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID134884973
Molecular FormulaC18H21F3O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene
SMILESCOC(OC)c1ccc(C(F)(F)F)cc1C#CC1CCCCC1
InChIInChI=1S/C18H21F3O2/c1-22-17(23-2)16-11-10-15(18(19,20)21)12-14(16)9-8-13-6-4-3-5-7-13/h10-13,17H,3-7H2,1-2H3
InChIKeyKPDXYHJGLFUDFZ-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
Naphthalene, 7-(diethoxymethyl)-1,2,3,4-tetrahydro-1,1,2,4,4-pentamethyl-
CID 19912838
4-Trifluoromethylbenzaldehyde dimethyl acetal
CID 11276037
Benzene, 2-(dimethoxymethyl)-1,3,5-trimethyl-
CID 11041648
2-(Dimethoxymethyl)naphthalene
CID 11447004
Nanoputian
CID 11353257
Methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate
CID 11961480
2-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]naphthalene
CID 56837743
Methyl 3-[2-[methoxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]prop-2-ynoate
CID 101411084
2-(Dimethoxymethyl)-1-prop-1-ynyl-4-(trifluoromethyl)benzene
CID 134884585
1-(2-Cyclohexylethynyl)-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 134884586
1-(Dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
CID 134884639

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene (CID 134884973) is 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene is COC(OC)c1ccc(C(F)(F)F)cc1C#CC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is KPDXYHJGLFUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O2/c1-22-17(23-2)16-11-10-15(18(19,20)21)12-14(16)9-8-13-6-4-3-5-7-13/h10-13,17H,3-7H2,1-2H3.
What are the key properties of 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene?
2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 326.36 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethynyl)-1-(dimethoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).