ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C16H21F3N2O4 — CID 659901

IUPACethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4/c1-3-5-10-20-14(23)21-12-8-6-11(7-9-12)15(24,16(17,18)19)13(22)25-4-2/h6-9,24H,3-5,10H2,1-2H3,(H2,20,21,23)
InChIKeyRHJNDRLTRJJMQL-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 659901) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID659901
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nameethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3N2O4/c1-3-5-10-20-14(23)21-12-8-6-11(7-9-12)15(24,16(17,18)19)13(22)25-4-2/h6-9,24H,3-5,10H2,1-2H3,(H2,20,21,23)
InChIKeyRHJNDRLTRJJMQL-UHFFFAOYSA-N
XLogP2.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
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-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 659901) is ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCCCNC(=O)Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RHJNDRLTRJJMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-3-5-10-20-14(23)21-12-8-6-11(7-9-12)15(24,16(17,18)19)13(22)25-4-2/h6-9,24H,3-5,10H2,1-2H3,(H2,20,21,23).
What are the key properties of ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 362.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 659901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).