ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate

C12H22F3NO3 — CID 82787989

IUPACethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCCNC(CCOCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H22F3NO3/c1-3-16-10(11(17)19-4-2)6-9-18-8-5-7-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeySZPCHKPOTVZEID-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.28
Rot. Bonds10

About ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate

ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate (PubChem CID 82787989) has the molecular formula C12H22F3NO3 and a molecular weight of 285.31 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
PubChem CID82787989
Molecular FormulaC12H22F3NO3
Molecular Weight285.31 g/mol
Exact Mass285.16
IUPAC Nameethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCCNC(CCOCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H22F3NO3/c1-3-16-10(11(17)19-4-2)6-9-18-8-5-7-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeySZPCHKPOTVZEID-UHFFFAOYSA-N
XLogP2.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
ethyl 2-(5,5,5-trifluoropentylamino)pentanoate
CID 115496244
ethyl 2-(ethylamino)-4-methoxybutanoate
CID 63041386
2-(ethylamino)-4-pentoxybutanamide
CID 63034257
2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 63039882
ethyl 4-(3,3-dimethylbutoxy)-2-(propylamino)butanoate
CID 66224989
methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate
CID 63041531
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
2-(ethylamino)-4-propoxybutanoic acid
CID 63034950
methyl 4-(2-cyclopropylethoxy)-2-(ethylamino)butanoate
CID 106204341
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The IUPAC name of ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate (CID 82787989) is ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The canonical SMILES for ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate is CCNC(CCOCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The InChIKey is SZPCHKPOTVZEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3/c1-3-16-10(11(17)19-4-2)6-9-18-8-5-7-12(13,14)15/h10,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate has a molecular weight of 285.31 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate is sourced from PubChem (CID 82787989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).