3-ethyl-1-(2,2,2-trifluoroethoxy)pentane

C9H17F3O — CID 126543060

IUPAC3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCCC(CC)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-3-8(4-2)5-6-13-7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyHNWVCXORWKYKLT-UHFFFAOYSA-N
MW198.23 g/mol
LogP3.39
Rot. Bonds6

About 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane

3-ethyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 126543060) has the molecular formula C9H17F3O and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID126543060
Molecular FormulaC9H17F3O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name3-ethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCCC(CC)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O/c1-3-8(4-2)5-6-13-7-9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyHNWVCXORWKYKLT-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-ethyl-1-(2,2,2-trifluoroethoxy)heptan-3-yl]hydrazine
CID 103151573
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
1-(2,2,2-trifluoroethoxy)pentan-3-ylhydrazine
CID 103151464
1-[2-(2-ethoxyethoxy)ethoxy]-3-ethylpentane
CID 54377371
N-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 55083389
1-bromo-2-methyl-4-(2,2,2-trifluoroethoxy)butane
CID 66049605
6-(2,2,2-trifluoroethoxy)hexan-3-amine
CID 61490622
1,1,1-trifluoro-2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethane
CID 87282326
lithium 1,5-bis(2,2,2-trifluoroethoxy)pentan-3-olate
CID 175979999
2-(2,2,2-trifluoroethoxymethyl)butan-1-amine
CID 106705854
4-(2,2,2-trifluoroethoxymethyl)heptane
CID 139669708

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane (CID 126543060) is 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane is CCC(CC)CCOCC(F)(F)F.
What is the InChIKey of 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is HNWVCXORWKYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O/c1-3-8(4-2)5-6-13-7-9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane?
3-ethyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 198.23 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 126543060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).