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

C17H19F3O2 — CID 134884639

IUPAC1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
SMILESC=CCCCC#Cc1cc(C(F)(F)F)ccc1C(OC)OC
InChIInChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-12-14(17(18,19)20)10-11-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3
InChIKeyBPFKXOMTEULXEB-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.70
Rot. Bonds6

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

1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene (PubChem CID 134884639) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
PubChem CID134884639
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene
SMILESC=CCCCC#Cc1cc(C(F)(F)F)ccc1C(OC)OC
InChIInChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-12-14(17(18,19)20)10-11-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3
InChIKeyBPFKXOMTEULXEB-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'}

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

Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
1-(Dimethoxymethyl)-4-(1,1-dimethylethyl)benzene
CID 11085047
2-[4-Methyl-3-(trifluoromethyl)phenyl]oxirane
CID 139822692
4-(Trifluoromethyl)benzaldehyde diethyl acetal
CID 499386
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-(Dimethoxymethyl)-4-(2-methoxypropan-2-yl)benzene
CID 14121776
1-(Diethoxymethyl)-2-(trifluoromethyl)benzene
CID 177723496
1-(Diethoxymethyl)-4-(propan-2-yl)benzene
CID 227895
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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene (CID 134884639) is 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene is C=CCCCC#Cc1cc(C(F)(F)F)ccc1C(OC)OC.
What is the InChIKey of 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
The InChIKey is BPFKXOMTEULXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-4-5-6-7-8-9-13-12-14(17(18,19)20)10-11-15(13)16(21-2)22-3/h4,10-12,16H,1,5-7H2,2-3H3.
What are the key properties of 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene?
1-(dimethoxymethyl)-2-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 1-(dimethoxymethyl)-2-hept-6-en-1-ynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134884639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).