1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane

C16H22F11NO — CID 130418409

IUPAC1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
SMILESCC(OC(C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C16H22F11NO/c1-9(13(18,19)11(17)15(22,23)24)29-10(2)14(20,21)12(16(25,26)27)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3/t9?,10?,11-,12?/m1/s1
InChIKeyUFBSLVLQSMETOM-QDLLBCNESA-N
MW453.34 g/mol
LogP5.76
Rot. Bonds7

About 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane

1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane (PubChem CID 130418409) has the molecular formula C16H22F11NO and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
PubChem CID130418409
Molecular FormulaC16H22F11NO
Molecular Weight453.34 g/mol
Exact Mass453.15
IUPAC Name1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
SMILESCC(OC(C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C16H22F11NO/c1-9(13(18,19)11(17)15(22,23)24)29-10(2)14(20,21)12(16(25,26)27)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3/t9?,10?,11-,12?/m1/s1
InChIKeyUFBSLVLQSMETOM-QDLLBCNESA-N
XLogP5.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane with MolForge

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Related Compounds

4-Fluoro-1-methyl-4-propan-2-yloxyazepane
CID 58303735
1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418341
1-[1,2,2-Trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
CID 130418354
1-[1,1,1,3,3-Pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
CID 130418368
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
CID 130418396
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418404
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421
1-[(1S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]azepane
CID 130418450
1-[1,1,1,3,3-Pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
CID 130427252
1-[1,1,1,3,3-Pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane
CID 130427295
[3-(Azepan-1-yl)-2,4,4,4-tetrafluoro-1-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]phosphane
CID 145366164

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane (CID 130418409) is 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane is CC(OC(C)C(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)C(N1CCCCCC1)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane?
The InChIKey is UFBSLVLQSMETOM-QDLLBCNESA-N. The full InChI is InChI=1S/C16H22F11NO/c1-9(13(18,19)11(17)15(22,23)24)29-10(2)14(20,21)12(16(25,26)27)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3/t9?,10?,11-,12?/m1/s1.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane has a molecular weight of 453.34 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane is sourced from PubChem (CID 130418409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).