4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene

C9H4F4 — CID 172724217

IUPAC4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene
SMILESFc1ccc(C#CC(F)F)cc1F
InChIInChI=1S/C9H4F4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,9H
InChIKeyGXQQDLCDZSFOMG-UHFFFAOYSA-N
MW188.12 g/mol
LogP2.58
Rot. Bonds

About 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene

4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene (PubChem CID 172724217) has the molecular formula C9H4F4 and a molecular weight of 188.12 g/mol. Its IUPAC name is 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene
PubChem CID172724217
Molecular FormulaC9H4F4
Molecular Weight188.12 g/mol
Exact Mass188.02
IUPAC Name4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene
SMILESFc1ccc(C#CC(F)F)cc1F
InChIInChI=1S/C9H4F4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,9H
InChIKeyGXQQDLCDZSFOMG-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 52.58
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

4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
4-(3,4-difluorophenyl)-2-methylbut-3-yn-2-amine
CID 63997889
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
2-[2-(3,4-difluorophenyl)ethynyl]-5-ethenyl-1,3-difluorobenzene
CID 71402744
4-(2-bromoethynyl)-1-fluoro-2-methylbenzene
CID 44632069
azane;1,2-difluoro-4-(1,2,2-trifluoroethyl)benzene
CID 175581175
1-(3,3-difluoroprop-1-ynyl)-4-(2-methylphenyl)benzene
CID 59774146
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-(4-fluoro-3-methylphenyl)hept-1-yn-3-ol
CID 146003506
(1R,2S)-1,2-bis(3,4-difluorophenyl)ethane-1,2-diamine
CID 124654147
4-[2-[4-(2-cyclopentylethyl)phenyl]ethynyl]-1,2-difluorobenzene
CID 67685961
(8S,9S,11S)-16-(3,4-difluorophenyl)-9,11,14-trihydroxy-8-methylhexadec-15-ynoic acid
CID 126625965

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene?
The IUPAC name of 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene (CID 172724217) is 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene?
The canonical SMILES for 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene is Fc1ccc(C#CC(F)F)cc1F.
What is the InChIKey of 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene?
The InChIKey is GXQQDLCDZSFOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,9H.
What are the key properties of 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene?
4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene has a molecular weight of 188.12 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene is sourced from PubChem (CID 172724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).