[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate

C14H17F3N2O3 — CID 23248504

IUPAC[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate
SMILESCCN(CC)c1cccc(OC(=NC(=O)OC)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-4-19(5-2)10-7-6-8-11(9-10)22-12(14(15,16)17)18-13(20)21-3/h6-9H,4-5H2,1-3H3
InChIKeyNXDWREGJNAFZHF-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.64
Rot. Bonds4

About [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate

[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate (PubChem CID 23248504) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate.

Molecular Properties

Compound Name[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate
PubChem CID23248504
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate
SMILESCCN(CC)c1cccc(OC(=NC(=O)OC)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3/c1-4-19(5-2)10-7-6-8-11(9-10)22-12(14(15,16)17)18-13(20)21-3/h6-9H,4-5H2,1-3H3
InChIKeyNXDWREGJNAFZHF-UHFFFAOYSA-N
XLogP3.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
CID 23621882
hydrazinyl 3-[3-(diethylamino)phenoxy]propanoate
CID 66338016
ethyl 3-[3-(diethylamino)phenoxy]propanoate
CID 43517017
2-[3-(diethylamino)phenoxy]-3-methylbutanoic acid
CID 43517019
N,N-diethyl-3-[3-(methylamino)propoxy]aniline
CID 62584152
N,N-diethyl-3-[3-(2-methoxyethylamino)propoxy]aniline
CID 62582854
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892
hydrazinyl 3-(N-ethyl-3-methylanilino)propanoate
CID 66337672

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate?
The IUPAC name of [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate (CID 23248504) is [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate.
What is the SMILES notation for [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate?
The canonical SMILES for [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate is CCN(CC)c1cccc(OC(=NC(=O)OC)C(F)(F)F)c1.
What is the InChIKey of [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate?
The InChIKey is NXDWREGJNAFZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-4-19(5-2)10-7-6-8-11(9-10)22-12(14(15,16)17)18-13(20)21-3/h6-9H,4-5H2,1-3H3.
What are the key properties of [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate?
[3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate has a molecular weight of 318.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)phenyl] 2,2,2-trifluoro-N-methoxycarbonylethanimidate is sourced from PubChem (CID 23248504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).