3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane

C13H27FO — CID 126653137

IUPAC3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
SMILESCC(C)(C)CCC(F)CCOC(C)(C)C
InChIInChI=1S/C13H27FO/c1-12(2,3)9-7-11(14)8-10-15-13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyHTJKYIWMFJVCSR-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.36
Rot. Bonds5

About 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane

3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane (PubChem CID 126653137) has the molecular formula C13H27FO and a molecular weight of 218.36 g/mol. Its IUPAC name is 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane.

Molecular Properties

Compound Name3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
PubChem CID126653137
Molecular FormulaC13H27FO
Molecular Weight218.36 g/mol
Exact Mass218.20
IUPAC Name3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane
SMILESCC(C)(C)CCC(F)CCOC(C)(C)C
InChIInChI=1S/C13H27FO/c1-12(2,3)9-7-11(14)8-10-15-13(4,5)6/h11H,7-10H2,1-6H3
InChIKeyHTJKYIWMFJVCSR-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The IUPAC name of 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane (CID 126653137) is 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane.
What is the SMILES notation for 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The canonical SMILES for 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane is CC(C)(C)CCC(F)CCOC(C)(C)C.
What is the InChIKey of 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
The InChIKey is HTJKYIWMFJVCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FO/c1-12(2,3)9-7-11(14)8-10-15-13(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane?
3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane has a molecular weight of 218.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane is sourced from PubChem (CID 126653137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).