4-(1,1,1-trifluoropropan-2-yloxy)azepane

C9H16F3NO — CID 66275978

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)azepane
SMILESCC(OC1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(9(10,11)12)14-8-3-2-5-13-6-4-8/h7-8,13H,2-6H2,1H3
InChIKeyNGOWIYAURRNDFI-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.10
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-yloxy)azepane

4-(1,1,1-trifluoropropan-2-yloxy)azepane (PubChem CID 66275978) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)azepane.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)azepane
PubChem CID66275978
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)azepane
SMILESCC(OC1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(9(10,11)12)14-8-3-2-5-13-6-4-8/h7-8,13H,2-6H2,1H3
InChIKeyNGOWIYAURRNDFI-UHFFFAOYSA-N
XLogP2.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)azepane?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)azepane (CID 66275978) is 4-(1,1,1-trifluoropropan-2-yloxy)azepane.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)azepane?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)azepane is CC(OC1CCCNCC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)azepane?
The InChIKey is NGOWIYAURRNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-7(9(10,11)12)14-8-3-2-5-13-6-4-8/h7-8,13H,2-6H2,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)azepane?
4-(1,1,1-trifluoropropan-2-yloxy)azepane has a molecular weight of 211.23 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)azepane is sourced from PubChem (CID 66275978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).