1-butoxy-5-(3,3,3-trifluoropropoxy)pentane

C12H23F3O2 — CID 59366555

IUPAC1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
SMILESCCCCOCCCCCOCCC(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-2-3-8-16-9-5-4-6-10-17-11-7-12(13,14)15/h2-11H2,1H3
InChIKeyFARFMGLCQXXIJP-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.94
Rot. Bonds11

About 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane

1-butoxy-5-(3,3,3-trifluoropropoxy)pentane (PubChem CID 59366555) has the molecular formula C12H23F3O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane.

Molecular Properties

Compound Name1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
PubChem CID59366555
Molecular FormulaC12H23F3O2
Molecular Weight256.31 g/mol
Exact Mass256.17
IUPAC Name1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
SMILESCCCCOCCCCCOCCC(F)(F)F
InChIInChI=1S/C12H23F3O2/c1-2-3-8-16-9-5-4-6-10-17-11-7-12(13,14)15/h2-11H2,1H3
InChIKeyFARFMGLCQXXIJP-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
CID 59366551
1-butoxy-3,3-difluorobutane
CID 175614029
3-butoxy-1,1-difluoropropan-1-ol
CID 164768112
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
1,1,1-trifluoro-4-pentoxy-2,2-bis(trifluoromethyl)butane
CID 172565145
3,3-difluoro-1-pentoxypentane
CID 175614037
11-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]undecane-1-thiol
CID 101457918
N-methyl-3-(3,3,3-trifluoropropoxy)propan-1-amine
CID 82956013

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane?
The IUPAC name of 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane (CID 59366555) is 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane.
What is the SMILES notation for 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane?
The canonical SMILES for 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane is CCCCOCCCCCOCCC(F)(F)F.
What is the InChIKey of 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane?
The InChIKey is FARFMGLCQXXIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O2/c1-2-3-8-16-9-5-4-6-10-17-11-7-12(13,14)15/h2-11H2,1H3.
What are the key properties of 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane?
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane has a molecular weight of 256.31 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5-(3,3,3-trifluoropropoxy)pentane is sourced from PubChem (CID 59366555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).