ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate

C14H26F3NO3 — CID 82782485

IUPACethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCCOC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C14H26F3NO3/c1-5-21-12(19)13(4,18-11(2)3)8-10-20-9-6-7-14(15,16)17/h11,18H,5-10H2,1-4H3
InChIKeyFGKPGGQUPBSMHK-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.06
Rot. Bonds10

About ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate

ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate (PubChem CID 82782485) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
PubChem CID82782485
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Nameethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate
SMILESCCOC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C
InChIInChI=1S/C14H26F3NO3/c1-5-21-12(19)13(4,18-11(2)3)8-10-20-9-6-7-14(15,16)17/h11,18H,5-10H2,1-4H3
InChIKeyFGKPGGQUPBSMHK-UHFFFAOYSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate (CID 82782485) is ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The canonical SMILES for ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate is CCOC(=O)C(C)(CCOCCCC(F)(F)F)NC(C)C.
What is the InChIKey of ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
The InChIKey is FGKPGGQUPBSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-5-21-12(19)13(4,18-11(2)3)8-10-20-9-6-7-14(15,16)17/h11,18H,5-10H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate?
ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate has a molecular weight of 313.36 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(propan-2-ylamino)-4-(4,4,4-trifluorobutoxy)butanoate is sourced from PubChem (CID 82782485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).