ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate

C15H21F2NO2 — CID 156865624

IUPACethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H21F2NO2/c1-4-20-14(19)15(16,17)11-18(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyMDWRURZGZITUEM-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.10
Rot. Bonds7

About ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate

ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate (PubChem CID 156865624) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate
PubChem CID156865624
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Nameethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CN(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H21F2NO2/c1-4-20-14(19)15(16,17)11-18(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3
InChIKeyMDWRURZGZITUEM-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
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ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
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-(4-Fluoro-benzyl)-piperidine-4-carboxylate
CID 764943
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Ammonium, benzyltriethyl-, acetate
CID 52126
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate (CID 156865624) is ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CN(Cc1ccccc1)C(C)C.
What is the InChIKey of ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate?
The InChIKey is MDWRURZGZITUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-4-20-14(19)15(16,17)11-18(12(2)3)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate?
ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate has a molecular weight of 285.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(propan-2-yl)amino]-2,2-difluoropropanoate is sourced from PubChem (CID 156865624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).