1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne

C7F12 — CID 46898415

IUPAC1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
SMILESFC(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12/c8-3(9,1-2-4(10,11)12)5(13,14)6(15,16)7(17,18)19
InChIKeySQMLILQCVWKPLX-UHFFFAOYSA-N
MW312.05 g/mol
LogP4.02
Rot. Bonds2

About 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne

1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne (PubChem CID 46898415) has the molecular formula C7F12 and a molecular weight of 312.05 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne.

Molecular Properties

Compound Name1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
PubChem CID46898415
Molecular FormulaC7F12
Molecular Weight312.05 g/mol
Exact Mass311.98
IUPAC Name1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne
SMILESFC(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12/c8-3(9,1-2-4(10,11)12)5(13,14)6(15,16)7(17,18)19
InChIKeySQMLILQCVWKPLX-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoroundec-4-yne
CID 172561754
1,1,1,4,4,4-hexafluorobut-2-yne
CID 178077881
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododeca-3,5-diyn-1-ol
CID 23237892
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
1,1,1,2,2,3,3,3-octafluoropropane
CID 6432
tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)arsane
CID 15800040
CID 10951512
CID 10951512
1,1,1,2,2,3,3,4,4-nonafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylseleninyl)butane
CID 101028436

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne?
The IUPAC name of 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne (CID 46898415) is 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne.
What is the SMILES notation for 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne?
The canonical SMILES for 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne is FC(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne?
The InChIKey is SQMLILQCVWKPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F12/c8-3(9,1-2-4(10,11)12)5(13,14)6(15,16)7(17,18)19.
What are the key properties of 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne?
1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne has a molecular weight of 312.05 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,6,6,7,7,7-dodecafluorohept-2-yne is sourced from PubChem (CID 46898415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).