methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane

C18H44F12 — CID 159474184

IUPACmethane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane
SMILESC.C.C.C.C.C.C.C.C.CC(F)(F)CC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H8F12.9CH4/c1-4(10,11)3-6(14,15)7(16,9(19,20)21)8(17,18)5(2,12)13;;;;;;;;;/h3H2,1-2H3;9*1H4
InChIKeyLWECWITYDJUZJC-UHFFFAOYSA-N
MW488.53 g/mol
LogP10.95
Rot. Bonds5

About methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane

methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane (PubChem CID 159474184) has the molecular formula C18H44F12 and a molecular weight of 488.53 g/mol. Its IUPAC name is methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane.

Molecular Properties

Compound Namemethane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane
PubChem CID159474184
Molecular FormulaC18H44F12
Molecular Weight488.53 g/mol
Exact Mass488.33
IUPAC Namemethane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane
SMILESC.C.C.C.C.C.C.C.C.CC(F)(F)CC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H8F12.9CH4/c1-4(10,11)3-6(14,15)7(16,9(19,20)21)8(17,18)5(2,12)13;;;;;;;;;/h3H2,1-2H3;9*1H4
InChIKeyLWECWITYDJUZJC-UHFFFAOYSA-N
XLogP10.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane 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

methane;1,1,1,2,3,3,5,5-octafluoro-2-methylhexane
CID 161475388
1,1,1,3,3,4,4,5,5,7,7-undecafluorooctane
CID 59211713
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-2-(trifluoromethyl)nonane
CID 167303486
2,2,3,3,4,4-hexafluoropentane
CID 18188371
1,1,2,2,3,3,4,4,5,5,7,7-dodecafluorooctane
CID 163290381
ethane;1,1,1,2,2,3,3-heptafluorobutane
CID 170760942
ethane;2,2,3,3,4,4,5,5-octafluorohexane
CID 144773774
1,1,1-trideuterio-4,4-difluoro-2,2-bis(trideuteriomethyl)pentane
CID 122425054
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 22600357
2,2,3,3,4-pentafluoro-4-(trifluoromethyl)hexane
CID 90262453
2,2,3,3-tetrafluoro-5,5-dimethylhexane
CID 88592335
1,1,1,2,3,3,4,5,6,6,6-undecafluoro-4-methyl-2,5-bis(trifluoromethyl)hexane
CID 89358349

Frequently Asked Questions

What is the IUPAC name of methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane?
The IUPAC name of methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane (CID 159474184) is methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane.
What is the SMILES notation for methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane?
The canonical SMILES for methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane is C.C.C.C.C.C.C.C.C.CC(F)(F)CC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C)(F)F.
What is the InChIKey of methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane?
The InChIKey is LWECWITYDJUZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12.9CH4/c1-4(10,11)3-6(14,15)7(16,9(19,20)21)8(17,18)5(2,12)13;;;;;;;;;/h3H2,1-2H3;9*1H4.
What are the key properties of methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane?
methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane has a molecular weight of 488.53 g/mol, XLogP of 10.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,3,3,4,5,5,7,7-nonafluoro-4-(trifluoromethyl)octane is sourced from PubChem (CID 159474184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).