1,2-difluoro-3-hept-4-yn-2-ylbenzene

C13H14F2 — CID 83925511

IUPAC1,2-difluoro-3-hept-4-yn-2-ylbenzene
SMILESCCC#CCC(C)c1cccc(F)c1F
InChIInChI=1S/C13H14F2/c1-3-4-5-7-10(2)11-8-6-9-12(14)13(11)15/h6,8-10H,3,7H2,1-2H3
InChIKeyXFOOCHMNTNWUDX-UHFFFAOYSA-N
MW208.25 g/mol
LogP3.87
Rot. Bonds2

About 1,2-difluoro-3-hept-4-yn-2-ylbenzene

1,2-difluoro-3-hept-4-yn-2-ylbenzene (PubChem CID 83925511) has the molecular formula C13H14F2 and a molecular weight of 208.25 g/mol. Its IUPAC name is 1,2-difluoro-3-hept-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1,2-difluoro-3-hept-4-yn-2-ylbenzene
PubChem CID83925511
Molecular FormulaC13H14F2
Molecular Weight208.25 g/mol
Exact Mass208.11
IUPAC Name1,2-difluoro-3-hept-4-yn-2-ylbenzene
SMILESCCC#CCC(C)c1cccc(F)c1F
InChIInChI=1S/C13H14F2/c1-3-4-5-7-10(2)11-8-6-9-12(14)13(11)15/h6,8-10H,3,7H2,1-2H3
InChIKeyXFOOCHMNTNWUDX-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 53.87
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

1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819469
5-(2,3-difluorophenyl)hexan-2-one
CID 83925446
1,3-difluoro-2-(2-methylhex-3-ynyl)benzene
CID 83925394
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-difluorobenzene
CID 63430545
5-(2,3-difluorophenyl)hexanal
CID 143562734
(4-butan-2-ylphenyl)-(2,3-difluorophenyl)methanamine
CID 62648688
1,2-difluoro-3-hept-1-yn-4-ylbenzene
CID 83925513
2-(2,3-difluorophenyl)-2-(2-methylpropylamino)acetonitrile
CID 63669621
3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 81015491
2-(2,3-difluorophenyl)butan-1-amine
CID 130760393
2-(2,3-difluorophenyl)-2-(ethylamino)acetonitrile
CID 63668597

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-hept-4-yn-2-ylbenzene?
The IUPAC name of 1,2-difluoro-3-hept-4-yn-2-ylbenzene (CID 83925511) is 1,2-difluoro-3-hept-4-yn-2-ylbenzene.
What is the SMILES notation for 1,2-difluoro-3-hept-4-yn-2-ylbenzene?
The canonical SMILES for 1,2-difluoro-3-hept-4-yn-2-ylbenzene is CCC#CCC(C)c1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-hept-4-yn-2-ylbenzene?
The InChIKey is XFOOCHMNTNWUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2/c1-3-4-5-7-10(2)11-8-6-9-12(14)13(11)15/h6,8-10H,3,7H2,1-2H3.
What are the key properties of 1,2-difluoro-3-hept-4-yn-2-ylbenzene?
1,2-difluoro-3-hept-4-yn-2-ylbenzene has a molecular weight of 208.25 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-hept-4-yn-2-ylbenzene is sourced from PubChem (CID 83925511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).