ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate

C18H23F2NO3 — CID 20609968

IUPACethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)
InChIKeyFYXMBQHPFFJHKH-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate

ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate (PubChem CID 20609968) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
PubChem CID20609968
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nameethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)
InChIKeyFYXMBQHPFFJHKH-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate (CID 20609968) is ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The InChIKey is FYXMBQHPFFJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate has a molecular weight of 339.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 20609968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).