1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane

C10H18ClF3O — CID 82790201

IUPAC1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane
SMILESCC(CCCl)CCOCCCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-9(3-6-11)4-8-15-7-2-5-10(12,13)14/h9H,2-8H2,1H3
InChIKeyGDLIOSANKDRZAK-UHFFFAOYSA-N
MW246.70 g/mol
LogP4.00
Rot. Bonds8

About 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane

1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane (PubChem CID 82790201) has the molecular formula C10H18ClF3O and a molecular weight of 246.70 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane.

Molecular Properties

Compound Name1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane
PubChem CID82790201
Molecular FormulaC10H18ClF3O
Molecular Weight246.70 g/mol
Exact Mass246.10
IUPAC Name1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane
SMILESCC(CCCl)CCOCCCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-9(3-6-11)4-8-15-7-2-5-10(12,13)14/h9H,2-8H2,1H3
InChIKeyGDLIOSANKDRZAK-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 54.00
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 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane?
The IUPAC name of 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane (CID 82790201) is 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane.
What is the SMILES notation for 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane?
The canonical SMILES for 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane is CC(CCCl)CCOCCCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane?
The InChIKey is GDLIOSANKDRZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O/c1-9(3-6-11)4-8-15-7-2-5-10(12,13)14/h9H,2-8H2,1H3.
What are the key properties of 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane?
1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane has a molecular weight of 246.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-(4,4,4-trifluorobutoxy)pentane is sourced from PubChem (CID 82790201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).