ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate

C14H25F2NO2 — CID 114225022

IUPACethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO2/c1-3-8-17(11-13(18)19-4-2)10-12-6-5-7-14(15,16)9-12/h12H,3-11H2,1-2H3
InChIKeyQSZMVSQUGBVWCT-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.09
Rot. Bonds7

About ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate

ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate (PubChem CID 114225022) has the molecular formula C14H25F2NO2 and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate
PubChem CID114225022
Molecular FormulaC14H25F2NO2
Molecular Weight277.35 g/mol
Exact Mass277.19
IUPAC Nameethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H25F2NO2/c1-3-8-17(11-13(18)19-4-2)10-12-6-5-7-14(15,16)9-12/h12H,3-11H2,1-2H3
InChIKeyQSZMVSQUGBVWCT-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate (CID 114225022) is ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)CC1CCCC(F)(F)C1.
What is the InChIKey of ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate?
The InChIKey is QSZMVSQUGBVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO2/c1-3-8-17(11-13(18)19-4-2)10-12-6-5-7-14(15,16)9-12/h12H,3-11H2,1-2H3.
What are the key properties of ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate?
ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate has a molecular weight of 277.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,3-difluorocyclohexyl)methyl-propylamino]acetate is sourced from PubChem (CID 114225022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).