1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane

C34H91F13 — CID 159542893

IUPAC1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)=C(F)F.CCC(C)C(F)(F)F.CCF.CCF
InChIInChI=1S/C6H8F6.C5H9F3.C5H8F2.2C2H5F.14CH4/c1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;2*1-2-3;;;;;;;;;;;;;;/h3H2,1-2H3;4H,3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;14*1H4
InChIKeyMELADDDNDINGGM-UHFFFAOYSA-N
MW747.08 g/mol
LogP19.55
Rot. Bonds3

About 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane

1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane (PubChem CID 159542893) has the molecular formula C34H91F13 and a molecular weight of 747.08 g/mol. Its IUPAC name is 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane
PubChem CID159542893
Molecular FormulaC34H91F13
Molecular Weight747.08 g/mol
Exact Mass746.69
IUPAC Name1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)=C(F)F.CCC(C)C(F)(F)F.CCF.CCF
InChIInChI=1S/C6H8F6.C5H9F3.C5H8F2.2C2H5F.14CH4/c1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;2*1-2-3;;;;;;;;;;;;;;/h3H2,1-2H3;4H,3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;14*1H4
InChIKeyMELADDDNDINGGM-UHFFFAOYSA-N
XLogP19.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.08
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane?
The IUPAC name of 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane (CID 159542893) is 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C(F)(F)F)C(F)(F)F.CCC(C)=C(F)F.CCC(C)C(F)(F)F.CCF.CCF.
What is the InChIKey of 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane?
The InChIKey is MELADDDNDINGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6.C5H9F3.C5H8F2.2C2H5F.14CH4/c1-3-4(2,5(7,8)9)6(10,11)12;1-3-4(2)5(6,7)8;1-3-4(2)5(6)7;2*1-2-3;;;;;;;;;;;;;;/h3H2,1-2H3;4H,3H2,1-2H3;3H2,1-2H3;2*2H2,1H3;14*1H4.
What are the key properties of 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane?
1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane has a molecular weight of 747.08 g/mol, XLogP of 19.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methylbut-1-ene;fluoroethane;methane;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)butane is sourced from PubChem (CID 159542893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).