ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene

C21H29F2NO2 — CID 143471686

IUPACethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.CCOC(=O)C(F)(F)CN(C)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2.C8H12/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11;1-4-5-6-7-8(2)3/h4-8H,3,9-10H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-
InChIKeyYWUXLBWBGVDJPT-ZBRBURFXSA-N
MW365.46 g/mol
LogP5.01
Rot. Bonds8

About ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene

ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene (PubChem CID 143471686) has the molecular formula C21H29F2NO2 and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene
PubChem CID143471686
Molecular FormulaC21H29F2NO2
Molecular Weight365.46 g/mol
Exact Mass365.22
IUPAC Nameethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/C.CCOC(=O)C(F)(F)CN(C)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2.C8H12/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11;1-4-5-6-7-8(2)3/h4-8H,3,9-10H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-
InChIKeyYWUXLBWBGVDJPT-ZBRBURFXSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.01
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(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The IUPAC name of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene (CID 143471686) is ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene.
What is the SMILES notation for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The canonical SMILES for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene is C=C(C)/C=C\C=C/C.CCOC(=O)C(F)(F)CN(C)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene?
The InChIKey is YWUXLBWBGVDJPT-ZBRBURFXSA-N. The full InChI is InChI=1S/C13H17F2NO2.C8H12/c1-3-18-12(17)13(14,15)10-16(2)9-11-7-5-4-6-8-11;1-4-5-6-7-8(2)3/h4-8H,3,9-10H2,1-2H3;4-7H,2H2,1,3H3/b;5-4-,7-6-.
What are the key properties of ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene?
ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene has a molecular weight of 365.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(methyl)amino]-2,2-difluoropropanoate;(3Z,5Z)-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 143471686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).