1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol

C12H22F3NO2 — CID 112737826

IUPAC1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol
SMILESCCCOCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2/c1-2-9-18-10-8-16-6-3-4-11(17,5-7-16)12(13,14)15/h17H,2-10H2,1H3
InChIKeySNRQAHVHVKGNHM-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.19
Rot. Bonds5

About 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol

1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol (PubChem CID 112737826) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol
PubChem CID112737826
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol
SMILESCCCOCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3NO2/c1-2-9-18-10-8-16-6-3-4-11(17,5-7-16)12(13,14)15/h17H,2-10H2,1H3
InChIKeySNRQAHVHVKGNHM-UHFFFAOYSA-N
XLogP2.19
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol (CID 112737826) is 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol is CCCOCCN1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is SNRQAHVHVKGNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-2-9-18-10-8-16-6-3-4-11(17,5-7-16)12(13,14)15/h17H,2-10H2,1H3.
What are the key properties of 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol?
1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 269.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethyl)-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 112737826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).