2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene

C17H19F3O2 — CID 134884701

IUPAC2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
SMILESC=CCCCC#Cc1ccc(C(F)(F)F)cc1C(OC)OC
InChIInChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-10-11-14(17(18,19)20)12-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3
InChIKeyOCRJNRGTLMZXTQ-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.70
Rot. Bonds6

About 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene

2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene (PubChem CID 134884701) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
PubChem CID134884701
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
SMILESC=CCCCC#Cc1ccc(C(F)(F)F)cc1C(OC)OC
InChIInChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-10-11-14(17(18,19)20)12-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3
InChIKeyOCRJNRGTLMZXTQ-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
1-(Dimethoxymethyl)-2-methylbenzene
CID 13294514
Triethyl ortho(3-(trifluoromethyl)benzoate)
CID 4301406
4-Trifluoromethylbenzaldehyde dimethyl acetal
CID 11276037
1-(Difluoromethyl)-4-(1,1-diethoxyethyl)benzene
CID 89814444
Benzene, 2-(dimethoxymethyl)-1,3,5-trimethyl-
CID 11041648
1-(Diethoxymethyl)-2-(trifluoromethyl)benzene
CID 177723496
Methyl 3-[2-[methoxy(phenyl)methyl]-4-(trifluoromethyl)phenyl]prop-2-ynoate
CID 11961480
3-Methoxy-5-[2-(trifluoromethyl)phenyl]-1,2,4-trioxolane
CID 14783523
1-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-2-methylbenzene
CID 44552226
2-(Dimethoxymethyl)-1-prop-1-ynyl-4-(trifluoromethyl)benzene
CID 134884585
1-(2-Cyclohexylethynyl)-2-(dimethoxymethyl)-4-(trifluoromethyl)benzene
CID 134884586

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene (CID 134884701) is 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene is C=CCCCC#Cc1ccc(C(F)(F)F)cc1C(OC)OC.
What is the InChIKey of 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The InChIKey is OCRJNRGTLMZXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-10-11-14(17(18,19)20)12-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3.
What are the key properties of 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene has a molecular weight of 312.33 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-1-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134884701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).