1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene

C16H17F3 — CID 123278039

IUPAC1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene
SMILESC=CC=C(C=C)c1ccc(CCCC(F)(F)F)cc1
InChIInChI=1S/C16H17F3/c1-3-6-14(4-2)15-10-8-13(9-11-15)7-5-12-16(17,18)19/h3-4,6,8-11H,1-2,5,7,12H2
InChIKeyGKMPYHWBFNQKNX-UHFFFAOYSA-N
MW266.31 g/mol
LogP5.33
Rot. Bonds6

About 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene

1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene (PubChem CID 123278039) has the molecular formula C16H17F3 and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene.

Molecular Properties

Compound Name1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene
PubChem CID123278039
Molecular FormulaC16H17F3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene
SMILESC=CC=C(C=C)c1ccc(CCCC(F)(F)F)cc1
InChIInChI=1S/C16H17F3/c1-3-6-14(4-2)15-10-8-13(9-11-15)7-5-12-16(17,18)19/h3-4,6,8-11H,1-2,5,7,12H2
InChIKeyGKMPYHWBFNQKNX-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.31
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
1-ethenyl-4-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methoxymethyl]benzene
CID 142340198
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine
CID 142832287
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061
1-ethyl-4-[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 142515824
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]boronic acid
CID 174096421
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
ethane;2-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]ethyl]-3,6-dimethoxy-2,5-dihydropyrazine;propane
CID 142832286
ethene;1-(4-methylsulfinylphenyl)-4-(4,4,4-trifluorobutyl)benzene
CID 142845999
1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
CID 142266398

Frequently Asked Questions

What is the IUPAC name of 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene?
The IUPAC name of 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene (CID 123278039) is 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene.
What is the SMILES notation for 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene?
The canonical SMILES for 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene is C=CC=C(C=C)c1ccc(CCCC(F)(F)F)cc1.
What is the InChIKey of 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene?
The InChIKey is GKMPYHWBFNQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3/c1-3-6-14(4-2)15-10-8-13(9-11-15)7-5-12-16(17,18)19/h3-4,6,8-11H,1-2,5,7,12H2.
What are the key properties of 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene?
1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene has a molecular weight of 266.31 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,3,5-trien-3-yl-4-(4,4,4-trifluorobutyl)benzene is sourced from PubChem (CID 123278039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).