1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene

C17H19F — CID 144615025

IUPAC1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene
SMILESC/C=C(CF)\C(C#Cc1ccc(C)cc1)=C/CC
InChIInChI=1S/C17H19F/c1-4-6-17(16(5-2)13-18)12-11-15-9-7-14(3)8-10-15/h5-10H,4,13H2,1-3H3/b16-5-,17-6-
InChIKeySMARCSHVONFRSB-KRXAGUMUSA-N
MW242.34 g/mol
LogP4.60
Rot. Bonds3

About 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene

1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene (PubChem CID 144615025) has the molecular formula C17H19F and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene
PubChem CID144615025
Molecular FormulaC17H19F
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene
SMILESC/C=C(CF)\C(C#Cc1ccc(C)cc1)=C/CC
InChIInChI=1S/C17H19F/c1-4-6-17(16(5-2)13-18)12-11-15-9-7-14(3)8-10-15/h5-10H,4,13H2,1-3H3/b16-5-,17-6-
InChIKeySMARCSHVONFRSB-KRXAGUMUSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-3-(4-methylphenyl)prop-2-ynamide
CID 134967670
1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
CID 141357258
1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
CID 11481265
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
(E,4E)-6-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]-3-phenylhex-2-en-5-ynal
CID 139192251
(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
CID 102425556
1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
CID 123851067
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
CID 101369756
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene?
The IUPAC name of 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene (CID 144615025) is 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene is C/C=C(CF)\C(C#Cc1ccc(C)cc1)=C/CC.
What is the InChIKey of 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene?
The InChIKey is SMARCSHVONFRSB-KRXAGUMUSA-N. The full InChI is InChI=1S/C17H19F/c1-4-6-17(16(5-2)13-18)12-11-15-9-7-14(3)8-10-15/h5-10H,4,13H2,1-3H3/b16-5-,17-6-.
What are the key properties of 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene?
1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene has a molecular weight of 242.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[(E)-1-fluorobut-2-en-2-yl]hex-3-en-1-ynyl]-4-methylbenzene is sourced from PubChem (CID 144615025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).