ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate

C12H22FNO3 — CID 79366817

IUPACethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCCN(CC)CC1
InChIInChI=1S/C12H22FNO3/c1-3-14-8-5-6-12(16,7-9-14)10(13)11(15)17-4-2/h10,16H,3-9H2,1-2H3
InChIKeyRIIVPCANSGZBRA-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate

ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate (PubChem CID 79366817) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
PubChem CID79366817
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C1(O)CCCN(CC)CC1
InChIInChI=1S/C12H22FNO3/c1-3-14-8-5-6-12(16,7-9-14)10(13)11(15)17-4-2/h10,16H,3-9H2,1-2H3
InChIKeyRIIVPCANSGZBRA-UHFFFAOYSA-N
XLogP1.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate (CID 79366817) is ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate is CCOC(=O)C(F)C1(O)CCCN(CC)CC1.
What is the InChIKey of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate?
The InChIKey is RIIVPCANSGZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-3-14-8-5-6-12(16,7-9-14)10(13)11(15)17-4-2/h10,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate?
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate has a molecular weight of 247.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate is sourced from PubChem (CID 79366817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).