1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane

C13H27FO2 — CID 87974806

IUPAC1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane
SMILESCCCCC(C)CC(F)(OCC)OC(C)C
InChIInChI=1S/C13H27FO2/c1-6-8-9-12(5)10-13(14,15-7-2)16-11(3)4/h11-12H,6-10H2,1-5H3
InChIKeyNTFKVPVCEUCZPI-UHFFFAOYSA-N
MW234.35 g/mol
LogP4.29
Rot. Bonds9

About 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane

1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane (PubChem CID 87974806) has the molecular formula C13H27FO2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane.

Molecular Properties

Compound Name1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane
PubChem CID87974806
Molecular FormulaC13H27FO2
Molecular Weight234.35 g/mol
Exact Mass234.20
IUPAC Name1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane
SMILESCCCCC(C)CC(F)(OCC)OC(C)C
InChIInChI=1S/C13H27FO2/c1-6-8-9-12(5)10-13(14,15-7-2)16-11(3)4/h11-12H,6-10H2,1-5H3
InChIKeyNTFKVPVCEUCZPI-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Propylpentanal diisopropyl acetal
CID 130161
1,1'-Isopropylidenebis(oxy)bis(2-ethylhexane)
CID 11781575
4-Ethoxy-3-fluoro-5-methyl-1-(2-methylbutoxy)heptane
CID 58969674
3-Methyl-2,2-bis(2,2,2-trifluoroethoxy)nonane
CID 90239326
1,1,1-Trifluoro-4-[tri(propan-2-yloxy)methyl]dodecane
CID 150415952
2,2-Diethoxy-3-(fluoromethyl)undecane
CID 150600693
4-[1,1-Di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane
CID 150868412
1-Fluoro-4-(triethoxymethyl)dodecane
CID 151096401
1-Fluoro-4-(tributoxymethyl)dodecane
CID 151137961
1-Fluoro-4-(tripropoxymethyl)dodecane
CID 151239546
3-[1,1-Di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane
CID 151638296
1,1,1-Trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane?
The IUPAC name of 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane (CID 87974806) is 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane.
What is the SMILES notation for 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane?
The canonical SMILES for 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane is CCCCC(C)CC(F)(OCC)OC(C)C.
What is the InChIKey of 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane?
The InChIKey is NTFKVPVCEUCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FO2/c1-6-8-9-12(5)10-13(14,15-7-2)16-11(3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane?
1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane has a molecular weight of 234.35 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane is sourced from PubChem (CID 87974806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).