ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate

C17H25ClFNO — CID 70227310

IUPACethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C17H25ClFNO/c1-5-21-16(20)14(7-6-10-18)13-9-8-12(11-15(13)19)17(2,3)4/h8-9,11,14,20H,5-7,10H2,1-4H3/b20-16-
InChIKeyPDJLHSKKWDFBOW-SILNSSARSA-N
MW313.84 g/mol
LogP5.24
Rot. Bonds6

About ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate

ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate (PubChem CID 70227310) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate
PubChem CID70227310
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC Nameethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate
SMILES[H]/N=C(\OCC)C(CCCCl)c1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C17H25ClFNO/c1-5-21-16(20)14(7-6-10-18)13-9-8-12(11-15(13)19)17(2,3)4/h8-9,11,14,20H,5-7,10H2,1-4H3/b20-16-
InChIKeyPDJLHSKKWDFBOW-SILNSSARSA-N
XLogP5.24
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.84
LogP ≤ 55.24
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 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate?
The IUPAC name of ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate (CID 70227310) is ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate.
What is the SMILES notation for ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate?
The canonical SMILES for ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate is [H]/N=C(\OCC)C(CCCCl)c1ccc(C(C)(C)C)cc1F.
What is the InChIKey of ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate?
The InChIKey is PDJLHSKKWDFBOW-SILNSSARSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-5-21-16(20)14(7-6-10-18)13-9-8-12(11-15(13)19)17(2,3)4/h8-9,11,14,20H,5-7,10H2,1-4H3/b20-16-.
What are the key properties of ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate?
ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate has a molecular weight of 313.84 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butyl-2-fluorophenyl)-5-chloropentanimidate is sourced from PubChem (CID 70227310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).