ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate

C13H17ClFNO — CID 70227174

IUPACethyl 5-chloro-2-(4-fluorophenyl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO/c1-2-17-13(16)12(4-3-9-14)10-5-7-11(15)8-6-10/h5-8,12,16H,2-4,9H2,1H3/b16-13-
InChIKeyQDHQTYGTFVODFZ-SSZFMOIBSA-N
MW257.74 g/mol
LogP3.94
Rot. Bonds6

About ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate

ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate (PubChem CID 70227174) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(4-fluorophenyl)pentanimidate
PubChem CID70227174
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Nameethyl 5-chloro-2-(4-fluorophenyl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1
InChIInChI=1S/C13H17ClFNO/c1-2-17-13(16)12(4-3-9-14)10-5-7-11(15)8-6-10/h5-8,12,16H,2-4,9H2,1H3/b16-13-
InChIKeyQDHQTYGTFVODFZ-SSZFMOIBSA-N
XLogP3.94
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate?
The IUPAC name of ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate (CID 70227174) is ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate.
What is the SMILES notation for ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate?
The canonical SMILES for ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate is [H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate?
The InChIKey is QDHQTYGTFVODFZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-17-13(16)12(4-3-9-14)10-5-7-11(15)8-6-10/h5-8,12,16H,2-4,9H2,1H3/b16-13-.
What are the key properties of ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate?
ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate has a molecular weight of 257.74 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(4-fluorophenyl)pentanimidate is sourced from PubChem (CID 70227174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).