1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene

C17H21F — CID 137400308

IUPAC1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene
SMILESC=C(/C=C\C(C)=C(C)C)c1cccc(C(C)F)c1
InChIInChI=1S/C17H21F/c1-12(2)13(3)9-10-14(4)16-7-6-8-17(11-16)15(5)18/h6-11,15H,4H2,1-3,5H3/b10-9-
InChIKeyFOFLASHSRYWSEJ-KTKRTIGZSA-N
MW244.35 g/mol
LogP5.64
Rot. Bonds4

About 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene

1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene (PubChem CID 137400308) has the molecular formula C17H21F and a molecular weight of 244.35 g/mol. Its IUPAC name is 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene.

Molecular Properties

Compound Name1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene
PubChem CID137400308
Molecular FormulaC17H21F
Molecular Weight244.35 g/mol
Exact Mass244.16
IUPAC Name1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene
SMILESC=C(/C=C\C(C)=C(C)C)c1cccc(C(C)F)c1
InChIInChI=1S/C17H21F/c1-12(2)13(3)9-10-14(4)16-7-6-8-17(11-16)15(5)18/h6-11,15H,4H2,1-3,5H3/b10-9-
InChIKeyFOFLASHSRYWSEJ-KTKRTIGZSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.35
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)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

3-(1-fluoroethyl)benzaldehyde
CID 83856182
1-[3-(difluoromethyl)phenyl]-2-methylprop-2-en-1-ol
CID 115527715
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
CID 23527697
CID 23527697
2-[1-[3-(1-fluoroethyl)phenyl]ethenyl]-9H-thioxanthene
CID 158247417
1-[3-(1-fluoroethyl)phenyl]propan-2-one
CID 84657401
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
ethane;3-[(3Z,5E)-6,7,7-trimethylocta-1,3,5-trien-2-yl]benzaldehyde
CID 144776351
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
CID 144557554
1-methylsulfinyl-3-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 143385474
ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine
CID 145022260

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene?
The IUPAC name of 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene (CID 137400308) is 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene.
What is the SMILES notation for 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene?
The canonical SMILES for 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene is C=C(/C=C\C(C)=C(C)C)c1cccc(C(C)F)c1.
What is the InChIKey of 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene?
The InChIKey is FOFLASHSRYWSEJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H21F/c1-12(2)13(3)9-10-14(4)16-7-6-8-17(11-16)15(5)18/h6-11,15H,4H2,1-3,5H3/b10-9-.
What are the key properties of 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene?
1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene has a molecular weight of 244.35 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5,6-dimethylhepta-1,3,5-trien-2-yl]-3-(1-fluoroethyl)benzene is sourced from PubChem (CID 137400308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).