3-fluorohex-1-ynylbenzene

C12H13F — CID 135044273

IUPAC3-fluorohex-1-ynylbenzene
SMILESCCCC(F)C#Cc1ccccc1
InChIInChI=1S/C12H13F/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6H2,1H3
InChIKeyVJVMINVHLLLDCK-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.18
Rot. Bonds2

About 3-fluorohex-1-ynylbenzene

3-fluorohex-1-ynylbenzene (PubChem CID 135044273) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is 3-fluorohex-1-ynylbenzene.

Molecular Properties

Compound Name3-fluorohex-1-ynylbenzene
PubChem CID135044273
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Name3-fluorohex-1-ynylbenzene
SMILESCCCC(F)C#Cc1ccccc1
InChIInChI=1S/C12H13F/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6H2,1H3
InChIKeyVJVMINVHLLLDCK-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylhex-1-yn-3-yl)naphthalene
CID 135008938
1-phenylhex-1-yn-3-yl acetate
CID 3718718
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
[3-butyl-4,5-dimethylidene-6-(2-phenylethynyl)dec-1-ynyl]benzene
CID 12964189
(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
3-[(Z)-2-chloro-2-phenylethenyl]hex-1-ynylbenzene
CID 101479157
4-[4-(3-fluorodec-1-ynyl)phenyl]benzoic acid
CID 142655092
4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
N-benzyl-N-(1-phenylhept-1-yn-3-yl)hydroxylamine
CID 101462784
1-(4-methyl-1-phenylhept-1-yn-3-yl)piperidine
CID 101406137
3-dodecylsulfanylbut-1-ynylbenzene
CID 135016817
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428

Frequently Asked Questions

What is the IUPAC name of 3-fluorohex-1-ynylbenzene?
The IUPAC name of 3-fluorohex-1-ynylbenzene (CID 135044273) is 3-fluorohex-1-ynylbenzene.
What is the SMILES notation for 3-fluorohex-1-ynylbenzene?
The canonical SMILES for 3-fluorohex-1-ynylbenzene is CCCC(F)C#Cc1ccccc1.
What is the InChIKey of 3-fluorohex-1-ynylbenzene?
The InChIKey is VJVMINVHLLLDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6H2,1H3.
What are the key properties of 3-fluorohex-1-ynylbenzene?
3-fluorohex-1-ynylbenzene has a molecular weight of 176.23 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorohex-1-ynylbenzene is sourced from PubChem (CID 135044273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).