1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene

C14H16F2 — CID 83925516

IUPAC1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cccc(F)c1F
InChIInChI=1S/C14H16F2/c1-4-5-7-10(2)11(3)12-8-6-9-13(15)14(12)16/h6,8-11H,4H2,1-3H3
InChIKeyFZQOIBIMFNXYGK-UHFFFAOYSA-N
MW222.28 g/mol
LogP4.12
Rot. Bonds2

About 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene

1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83925516) has the molecular formula C14H16F2 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83925516
Molecular FormulaC14H16F2
Molecular Weight222.28 g/mol
Exact Mass222.12
IUPAC Name1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1cccc(F)c1F
InChIInChI=1S/C14H16F2/c1-4-5-7-10(2)11(3)12-8-6-9-13(15)14(12)16/h6,8-11H,4H2,1-3H3
InChIKeyFZQOIBIMFNXYGK-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene (CID 83925516) is 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is FZQOIBIMFNXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2/c1-4-5-7-10(2)11(3)12-8-6-9-13(15)14(12)16/h6,8-11H,4H2,1-3H3.
What are the key properties of 1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene?
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 222.28 g/mol, XLogP of 4.12, 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-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83925516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).