1,2-difluoro-4-pent-3-ynylbenzene

C11H10F2 — CID 83936202

IUPAC1,2-difluoro-4-pent-3-ynylbenzene
SMILESCC#CCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2/c1-2-3-4-5-9-6-7-10(12)11(13)8-9/h6-8H,4-5H2,1H3
InChIKeyNELKRSDLEODXFB-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.92
Rot. Bonds2

About 1,2-difluoro-4-pent-3-ynylbenzene

1,2-difluoro-4-pent-3-ynylbenzene (PubChem CID 83936202) has the molecular formula C11H10F2 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1,2-difluoro-4-pent-3-ynylbenzene.

Molecular Properties

Compound Name1,2-difluoro-4-pent-3-ynylbenzene
PubChem CID83936202
Molecular FormulaC11H10F2
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1,2-difluoro-4-pent-3-ynylbenzene
SMILESCC#CCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2/c1-2-3-4-5-9-6-7-10(12)11(13)8-9/h6-8H,4-5H2,1H3
InChIKeyNELKRSDLEODXFB-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.92
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-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
N-[(3,4-difluorophenyl)methyl]but-2-yn-1-amine
CID 62311938
1,2-difluoro-4-propylbenzene;methane
CID 160697343
2-(2-fluoro-4-pent-3-ynylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 20625406
1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069
1,2-difluoro-4-(2-methylsulfanylethyl)benzene
CID 130735643
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811
4-(3,4-difluorophenyl)butan-2-amine;hydrochloride
CID 50988115
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
5-(3,4-difluorophenyl)-2-methylpentan-2-amine
CID 116925212

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-pent-3-ynylbenzene?
The IUPAC name of 1,2-difluoro-4-pent-3-ynylbenzene (CID 83936202) is 1,2-difluoro-4-pent-3-ynylbenzene.
What is the SMILES notation for 1,2-difluoro-4-pent-3-ynylbenzene?
The canonical SMILES for 1,2-difluoro-4-pent-3-ynylbenzene is CC#CCCc1ccc(F)c(F)c1.
What is the InChIKey of 1,2-difluoro-4-pent-3-ynylbenzene?
The InChIKey is NELKRSDLEODXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2/c1-2-3-4-5-9-6-7-10(12)11(13)8-9/h6-8H,4-5H2,1H3.
What are the key properties of 1,2-difluoro-4-pent-3-ynylbenzene?
1,2-difluoro-4-pent-3-ynylbenzene has a molecular weight of 180.20 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-pent-3-ynylbenzene is sourced from PubChem (CID 83936202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).