ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene

C20H29F2NO2 — CID 143471959

IUPACethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CCOC(=O)C(F)(F)CN(CC)Cc1ccccc1
InChIInChI=1S/C14H19F2NO2.C6H10/c1-3-17(10-12-8-6-5-7-9-12)11-14(15,16)13(18)19-4-2;1-3-5-6-4-2/h5-9H,3-4,10-11H2,1-2H3;3-6H,1-2H3/b;5-3-,6-4-
InChIKeyPGAIFWWGKYJYFI-NFAXKJQBSA-N
MW353.45 g/mol
LogP4.85
Rot. Bonds8

About ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene

ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene (PubChem CID 143471959) has the molecular formula C20H29F2NO2 and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound Nameethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene
PubChem CID143471959
Molecular FormulaC20H29F2NO2
Molecular Weight353.45 g/mol
Exact Mass353.22
IUPAC Nameethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.CCOC(=O)C(F)(F)CN(CC)Cc1ccccc1
InChIInChI=1S/C14H19F2NO2.C6H10/c1-3-17(10-12-8-6-5-7-9-12)11-14(15,16)13(18)19-4-2;1-3-5-6-4-2/h5-9H,3-4,10-11H2,1-2H3;3-6H,1-2H3/b;5-3-,6-4-
InChIKeyPGAIFWWGKYJYFI-NFAXKJQBSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
Diethyl benzyliminodiacetate
CID 5235503
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(2-fluorobenzyl)piperidine-3-carboxylate
CID 2838130

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene (CID 143471959) is ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.CCOC(=O)C(F)(F)CN(CC)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is PGAIFWWGKYJYFI-NFAXKJQBSA-N. The full InChI is InChI=1S/C14H19F2NO2.C6H10/c1-3-17(10-12-8-6-5-7-9-12)11-14(15,16)13(18)19-4-2;1-3-5-6-4-2/h5-9H,3-4,10-11H2,1-2H3;3-6H,1-2H3/b;5-3-,6-4-.
What are the key properties of ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene?
ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 353.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(ethyl)amino]-2,2-difluoropropanoate;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 143471959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).