1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane

C32H57F11 — CID 159133140

IUPAC1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane
SMILESCC(C)C(C)C(C(F)(F)F)C(F)(F)F.CC(C)C1CC(C)(F)C1.CC(C)CC(C)C(F)(F)F.CC(C)CC1CC(C)(F)C1
InChIInChI=1S/C9H17F.C8H12F6.C8H15F.C7H13F3/c1-7(2)4-8-5-9(3,10)6-8;1-4(2)5(3)6(7(9,10)11)8(12,13)14;1-6(2)7-4-8(3,9)5-7;1-5(2)4-6(3)7(8,9)10/h7-8H,4-6H2,1-3H3;4-6H,1-3H3;6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3
InChIKeyKHDKUWRGFXPQBU-UHFFFAOYSA-N
MW650.79 g/mol
LogP13.20
Rot. Bonds7

About 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane

1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane (PubChem CID 159133140) has the molecular formula C32H57F11 and a molecular weight of 650.79 g/mol. Its IUPAC name is 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane
PubChem CID159133140
Molecular FormulaC32H57F11
Molecular Weight650.79 g/mol
Exact Mass650.43
IUPAC Name1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane
SMILESCC(C)C(C)C(C(F)(F)F)C(F)(F)F.CC(C)C1CC(C)(F)C1.CC(C)CC(C)C(F)(F)F.CC(C)CC1CC(C)(F)C1
InChIInChI=1S/C9H17F.C8H12F6.C8H15F.C7H13F3/c1-7(2)4-8-5-9(3,10)6-8;1-4(2)5(3)6(7(9,10)11)8(12,13)14;1-6(2)7-4-8(3,9)5-7;1-5(2)4-6(3)7(8,9)10/h7-8H,4-6H2,1-3H3;4-6H,1-3H3;6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3
InChIKeyKHDKUWRGFXPQBU-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane?
The IUPAC name of 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane (CID 159133140) is 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane?
The canonical SMILES for 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane is CC(C)C(C)C(C(F)(F)F)C(F)(F)F.CC(C)C1CC(C)(F)C1.CC(C)CC(C)C(F)(F)F.CC(C)CC1CC(C)(F)C1.
What is the InChIKey of 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane?
The InChIKey is KHDKUWRGFXPQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F.C8H12F6.C8H15F.C7H13F3/c1-7(2)4-8-5-9(3,10)6-8;1-4(2)5(3)6(7(9,10)11)8(12,13)14;1-6(2)7-4-8(3,9)5-7;1-5(2)4-6(3)7(8,9)10/h7-8H,4-6H2,1-3H3;4-6H,1-3H3;6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3.
What are the key properties of 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane?
1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane has a molecular weight of 650.79 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-methyl-3-(2-methylpropyl)cyclobutane;1-fluoro-1-methyl-3-propan-2-ylcyclobutane;1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-3,4-dimethyl-2-(trifluoromethyl)pentane is sourced from PubChem (CID 159133140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).