ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate

C19H25F2NO4 — CID 162247259

IUPACethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2c(F)cc(C(=O)CCCN)cc2F)CC1
InChIInChI=1S/C19H25F2NO4/c1-2-25-19(24)12-5-7-14(8-6-12)26-18-15(20)10-13(11-16(18)21)17(23)4-3-9-22/h10-12,14H,2-9,22H2,1H3
InChIKeyZXMUFKOBUKUXGT-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.39
Rot. Bonds8

About ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate

ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate (PubChem CID 162247259) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate
PubChem CID162247259
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Nameethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2c(F)cc(C(=O)CCCN)cc2F)CC1
InChIInChI=1S/C19H25F2NO4/c1-2-25-19(24)12-5-7-14(8-6-12)26-18-15(20)10-13(11-16(18)21)17(23)4-3-9-22/h10-12,14H,2-9,22H2,1H3
InChIKeyZXMUFKOBUKUXGT-UHFFFAOYSA-N
XLogP3.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate (CID 162247259) is ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2c(F)cc(C(=O)CCCN)cc2F)CC1.
What is the InChIKey of ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate?
The InChIKey is ZXMUFKOBUKUXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-2-25-19(24)12-5-7-14(8-6-12)26-18-15(20)10-13(11-16(18)21)17(23)4-3-9-22/h10-12,14H,2-9,22H2,1H3.
What are the key properties of ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate?
ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-aminobutanoyl)-2,6-difluorophenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 162247259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).