1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol

C11H20F3NO — CID 65077505

IUPAC1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO/c1-2-15-8-3-4-10(16,7-9-15)5-6-11(12,13)14/h16H,2-9H2,1H3
InChIKeyGPUWNHJYFCMUKN-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.57
Rot. Bonds3

About 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol

1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol (PubChem CID 65077505) has the molecular formula C11H20F3NO and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol.

Molecular Properties

Compound Name1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
PubChem CID65077505
Molecular FormulaC11H20F3NO
Molecular Weight239.28 g/mol
Exact Mass239.15
IUPAC Name1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
SMILESCCN1CCCC(O)(CCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO/c1-2-15-8-3-4-10(16,7-9-15)5-6-11(12,13)14/h16H,2-9H2,1H3
InChIKeyGPUWNHJYFCMUKN-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The IUPAC name of 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol (CID 65077505) is 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol.
What is the SMILES notation for 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The canonical SMILES for 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol is CCN1CCCC(O)(CCC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
The InChIKey is GPUWNHJYFCMUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO/c1-2-15-8-3-4-10(16,7-9-15)5-6-11(12,13)14/h16H,2-9H2,1H3.
What are the key properties of 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol?
1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol has a molecular weight of 239.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol is sourced from PubChem (CID 65077505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).