4-butoxy-1,1,1-trifluoro-4-methoxybutane

C9H17F3O2 — CID 71345040

IUPAC4-butoxy-1,1,1-trifluoro-4-methoxybutane
SMILESCCCCOC(CCC(F)(F)F)OC
InChIInChI=1S/C9H17F3O2/c1-3-4-7-14-8(13-2)5-6-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyVVTWQKANDHOGEI-UHFFFAOYSA-N
MW214.23 g/mol
LogP3.12
Rot. Bonds7

About 4-butoxy-1,1,1-trifluoro-4-methoxybutane

4-butoxy-1,1,1-trifluoro-4-methoxybutane (PubChem CID 71345040) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-butoxy-1,1,1-trifluoro-4-methoxybutane.

Molecular Properties

Compound Name4-butoxy-1,1,1-trifluoro-4-methoxybutane
PubChem CID71345040
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name4-butoxy-1,1,1-trifluoro-4-methoxybutane
SMILESCCCCOC(CCC(F)(F)F)OC
InChIInChI=1S/C9H17F3O2/c1-3-4-7-14-8(13-2)5-6-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyVVTWQKANDHOGEI-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,4,4-tetrabutoxybutane
CID 139887225
1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
CID 141447005
1,1,1-trifluoro-4-methoxytridecane
CID 150822235
1,1-dibutoxyoctane
CID 54557001
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1,1,1-trifluoro-5-pentan-2-yloxypentane
CID 54355138
methyl 5-butoxy-5-methoxy-3-(trifluoromethyl)pent-2-enoate
CID 156786514
4-methoxy-4-propoxybutan-1-amine
CID 173191706
4,4-dibutoxybutan-1-amine
CID 173191974
1-methoxy-1,3-dipropoxypropane
CID 54152160
1-butoxy-5-(3,3,3-trifluoropropoxy)pentane
CID 59366555
(1R)-1-butoxy-2,2,2-trifluoroethanol
CID 102316577

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1,1,1-trifluoro-4-methoxybutane?
The IUPAC name of 4-butoxy-1,1,1-trifluoro-4-methoxybutane (CID 71345040) is 4-butoxy-1,1,1-trifluoro-4-methoxybutane.
What is the SMILES notation for 4-butoxy-1,1,1-trifluoro-4-methoxybutane?
The canonical SMILES for 4-butoxy-1,1,1-trifluoro-4-methoxybutane is CCCCOC(CCC(F)(F)F)OC.
What is the InChIKey of 4-butoxy-1,1,1-trifluoro-4-methoxybutane?
The InChIKey is VVTWQKANDHOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-3-4-7-14-8(13-2)5-6-9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 4-butoxy-1,1,1-trifluoro-4-methoxybutane?
4-butoxy-1,1,1-trifluoro-4-methoxybutane has a molecular weight of 214.23 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1,1,1-trifluoro-4-methoxybutane is sourced from PubChem (CID 71345040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).