ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate

C14H19ClFNO — CID 89395240

IUPACethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1C
InChIInChI=1S/C14H19ClFNO/c1-3-18-14(17)13(5-4-8-15)12-7-6-11(16)9-10(12)2/h6-7,9,13,17H,3-5,8H2,1-2H3/b17-14-
InChIKeyRUWZQDRZBUCZJU-VKAVYKQESA-N
MW271.76 g/mol
LogP4.25
Rot. Bonds6

About ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate

ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate (PubChem CID 89395240) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate
PubChem CID89395240
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Nameethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1C
InChIInChI=1S/C14H19ClFNO/c1-3-18-14(17)13(5-4-8-15)12-7-6-11(16)9-10(12)2/h6-7,9,13,17H,3-5,8H2,1-2H3/b17-14-
InChIKeyRUWZQDRZBUCZJU-VKAVYKQESA-N
XLogP4.25
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 54.25
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-fluoro-2-methylphenyl)pentanimidate?
The IUPAC name of ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate (CID 89395240) is ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate.
What is the SMILES notation for ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate?
The canonical SMILES for ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate is [H]/N=C(\OCC)C(CCCCl)c1ccc(F)cc1C.
What is the InChIKey of ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate?
The InChIKey is RUWZQDRZBUCZJU-VKAVYKQESA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-3-18-14(17)13(5-4-8-15)12-7-6-11(16)9-10(12)2/h6-7,9,13,17H,3-5,8H2,1-2H3/b17-14-.
What are the key properties of ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate?
ethyl 5-chloro-2-(4-fluoro-2-methylphenyl)pentanimidate has a molecular weight of 271.76 g/mol, XLogP of 4.25, 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-fluoro-2-methylphenyl)pentanimidate is sourced from PubChem (CID 89395240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).