4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane

C11H21F3O — CID 59610498

IUPAC4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C11H21F3O/c1-8(2)10(9(3)4)5-6-15-7-11(12,13)14/h8-10H,5-7H2,1-4H3
InChIKeyYGFDWEFHCDKSHH-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.88
Rot. Bonds6

About 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane

4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 59610498) has the molecular formula C11H21F3O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID59610498
Molecular FormulaC11H21F3O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(CCOCC(F)(F)F)C(C)C
InChIInChI=1S/C11H21F3O/c1-8(2)10(9(3)4)5-6-15-7-11(12,13)14/h8-10H,5-7H2,1-4H3
InChIKeyYGFDWEFHCDKSHH-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane (CID 59610498) is 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane is CC(C)C(CCOCC(F)(F)F)C(C)C.
What is the InChIKey of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is YGFDWEFHCDKSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O/c1-8(2)10(9(3)4)5-6-15-7-11(12,13)14/h8-10H,5-7H2,1-4H3.
What are the key properties of 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane?
4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 226.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 59610498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).