ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate

C14H16F3NO2 — CID 90759606

IUPACethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILES[H]/N=C(/CCc1ccc(C(F)(F)F)cc1)CC(=O)OCC
InChIInChI=1S/C14H16F3NO2/c1-2-20-13(19)9-12(18)8-5-10-3-6-11(7-4-10)14(15,16)17/h3-4,6-7,18H,2,5,8-9H2,1H3/b18-12-
InChIKeyDLMQMMGBAGSQBW-PDGQHHTCSA-N
MW287.28 g/mol
LogP3.61
Rot. Bonds6

About ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate

ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 90759606) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
PubChem CID90759606
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILES[H]/N=C(/CCc1ccc(C(F)(F)F)cc1)CC(=O)OCC
InChIInChI=1S/C14H16F3NO2/c1-2-20-13(19)9-12(18)8-5-10-3-6-11(7-4-10)14(15,16)17/h3-4,6-7,18H,2,5,8-9H2,1H3/b18-12-
InChIKeyDLMQMMGBAGSQBW-PDGQHHTCSA-N
XLogP3.61
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fluvoxamine metabolite B
CID 10313784
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
Methyl 3-[4-(trifluoromethyl)phenyl]propanoate
CID 11977307
(deltaE)-delta-((2-Aminoethoxy)imino)-4-(trifluoromethyl)benzenepentanoic acid
CID 46781630
Ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
Ethyl 3-(4-(trifluoromethyl)phenyl)propanoate
CID 11858695
4-(Trifluoromethyl)benzenebutyric acid ethyl ester
CID 46850453
3-[4-(Trifluoromethyl)phenyl]-2-isoxazoline-5-one
CID 101809705
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
2,2-Difluoro-6-phenylhexanoic acid ethyl ester
CID 122366209
5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-imine
CID 77519307
Ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
CID 102350539

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate (CID 90759606) is ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate is [H]/N=C(/CCc1ccc(C(F)(F)F)cc1)CC(=O)OCC.
What is the InChIKey of ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is DLMQMMGBAGSQBW-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-2-20-13(19)9-12(18)8-5-10-3-6-11(7-4-10)14(15,16)17/h3-4,6-7,18H,2,5,8-9H2,1H3/b18-12-.
What are the key properties of ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate?
ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 287.28 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 90759606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).