ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate

C20H21ClF3NO2 — CID 91303129

IUPACethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(C(Cl)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21ClF3NO2/c1-2-27-19(26)17(18(21)20(22,23)24)25(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyFYKCFSUTQCFPGY-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.79
Rot. Bonds8

About ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate

ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate (PubChem CID 91303129) has the molecular formula C20H21ClF3NO2 and a molecular weight of 399.84 g/mol. Its IUPAC name is ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate
PubChem CID91303129
Molecular FormulaC20H21ClF3NO2
Molecular Weight399.84 g/mol
Exact Mass399.12
IUPAC Nameethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(C(Cl)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21ClF3NO2/c1-2-27-19(26)17(18(21)20(22,23)24)25(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3
InChIKeyFYKCFSUTQCFPGY-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
Ethyl 2-(dibenzylamino)acetate
CID 3553452
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trans-Benzyl-3-trifluoromethyl-2-(ethoxycarbonyl)aziridine
CID 15487667
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
CID 15487552
Methyl 2-[(2-chloroacetyl)-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-methylbutanoate
CID 141100826
ethyl (2S,3R)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 11184877
1-Benzyl-3-trifluoromethyl-2-(ethoxycarbonyl)aziridine
CID 15487666
Ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoate
CID 90725527
ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 101395247
diethyl (2S,3S)-2-(dibenzylamino)-3-fluorobutanedioate
CID 101994066
ethyl (E)-2-(dibenzylamino)-4-(3-fluorophenyl)but-3-enoate
CID 135004482

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate (CID 91303129) is ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate is CCOC(=O)C(C(Cl)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate?
The InChIKey is FYKCFSUTQCFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO2/c1-2-27-19(26)17(18(21)20(22,23)24)25(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,17-18H,2,13-14H2,1H3.
What are the key properties of ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate?
ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate has a molecular weight of 399.84 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(dibenzylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 91303129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).