1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane

C14H21F8NO — CID 159885104

IUPAC1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
SMILESCC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H21F8NO/c1-10(23-6-4-2-3-5-7-23)12(16,17)8-24-9-13(18,19)11(15)14(20,21)22/h10-11H,2-9H2,1H3
InChIKeyQERFGLCEYQSIQQ-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.44
Rot. Bonds7

About 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane

1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane (PubChem CID 159885104) has the molecular formula C14H21F8NO and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane.

Molecular Properties

Compound Name1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
PubChem CID159885104
Molecular FormulaC14H21F8NO
Molecular Weight371.31 g/mol
Exact Mass371.15
IUPAC Name1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
SMILESCC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H21F8NO/c1-10(23-6-4-2-3-5-7-23)12(16,17)8-24-9-13(18,19)11(15)14(20,21)22/h10-11H,2-9H2,1H3
InChIKeyQERFGLCEYQSIQQ-UHFFFAOYSA-N
XLogP4.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The IUPAC name of 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane (CID 159885104) is 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane.
What is the SMILES notation for 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The canonical SMILES for 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane is CC(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The InChIKey is QERFGLCEYQSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F8NO/c1-10(23-6-4-2-3-5-7-23)12(16,17)8-24-9-13(18,19)11(15)14(20,21)22/h10-11H,2-9H2,1H3.
What are the key properties of 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane has a molecular weight of 371.31 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane is sourced from PubChem (CID 159885104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).