1-butoxy-4-(trifluoromethoxy)butane

C9H17F3O2 — CID 152923004

IUPAC1-butoxy-4-(trifluoromethoxy)butane
SMILESCCCCOCCCCOC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-6-13-7-4-5-8-14-9(10,11)12/h2-8H2,1H3
InChIKeyUJLSXBWXTMFFDS-UHFFFAOYSA-N
MW214.23 g/mol
LogP3.12
Rot. Bonds8

About 1-butoxy-4-(trifluoromethoxy)butane

1-butoxy-4-(trifluoromethoxy)butane (PubChem CID 152923004) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 1-butoxy-4-(trifluoromethoxy)butane.

Molecular Properties

Compound Name1-butoxy-4-(trifluoromethoxy)butane
PubChem CID152923004
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name1-butoxy-4-(trifluoromethoxy)butane
SMILESCCCCOCCCCOC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-6-13-7-4-5-8-14-9(10,11)12/h2-8H2,1H3
InChIKeyUJLSXBWXTMFFDS-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 53.12
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-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
1-butoxypentane;niobium
CID 175363169
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-butoxy-3,3-difluorobutane
CID 175614029
aluminum;1-butoxybutane;hydride
CID 174684135
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(trifluoromethoxy)butane?
The IUPAC name of 1-butoxy-4-(trifluoromethoxy)butane (CID 152923004) is 1-butoxy-4-(trifluoromethoxy)butane.
What is the SMILES notation for 1-butoxy-4-(trifluoromethoxy)butane?
The canonical SMILES for 1-butoxy-4-(trifluoromethoxy)butane is CCCCOCCCCOC(F)(F)F.
What is the InChIKey of 1-butoxy-4-(trifluoromethoxy)butane?
The InChIKey is UJLSXBWXTMFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-2-3-6-13-7-4-5-8-14-9(10,11)12/h2-8H2,1H3.
What are the key properties of 1-butoxy-4-(trifluoromethoxy)butane?
1-butoxy-4-(trifluoromethoxy)butane has a molecular weight of 214.23 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(trifluoromethoxy)butane is sourced from PubChem (CID 152923004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).