3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane

C10H18BrF3O — CID 62915891

IUPAC3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(CCOCC(F)(F)F)C(C)Br
InChIInChI=1S/C10H18BrF3O/c1-7(2)9(8(3)11)4-5-15-6-10(12,13)14/h7-9H,4-6H2,1-3H3
InChIKeyYFUBSFSLAVNYEM-UHFFFAOYSA-N
MW291.15 g/mol
LogP4.01
Rot. Bonds6

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

3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 62915891) has the molecular formula C10H18BrF3O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID62915891
Molecular FormulaC10H18BrF3O
Molecular Weight291.15 g/mol
Exact Mass290.05
IUPAC Name3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)C(CCOCC(F)(F)F)C(C)Br
InChIInChI=1S/C10H18BrF3O/c1-7(2)9(8(3)11)4-5-15-6-10(12,13)14/h7-9H,4-6H2,1-3H3
InChIKeyYFUBSFSLAVNYEM-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane (CID 62915891) is 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane is CC(C)C(CCOCC(F)(F)F)C(C)Br.
What is the InChIKey of 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is YFUBSFSLAVNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrF3O/c1-7(2)9(8(3)11)4-5-15-6-10(12,13)14/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane?
3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 291.15 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 62915891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).