ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride

C14H18Cl2F3NO — CID 46854983

IUPACethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)C(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NO.ClH/c1-2-20-13(19)11(7-5-9-15)10-6-3-4-8-12(10)14(16,17)18;/h3-4,6,8,11,19H,2,5,7,9H2,1H3;1H/b19-13-;
InChIKeyYAYAXWRMSJLEJB-OKOHOLKASA-N
MW344.20 g/mol
LogP5.24
Rot. Bonds6

About ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride

ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride (PubChem CID 46854983) has the molecular formula C14H18Cl2F3NO and a molecular weight of 344.20 g/mol. Its IUPAC name is ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride
PubChem CID46854983
Molecular FormulaC14H18Cl2F3NO
Molecular Weight344.20 g/mol
Exact Mass343.07
IUPAC Nameethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)C(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NO.ClH/c1-2-20-13(19)11(7-5-9-15)10-6-3-4-8-12(10)14(16,17)18;/h3-4,6,8,11,19H,2,5,7,9H2,1H3;1H/b19-13-;
InChIKeyYAYAXWRMSJLEJB-OKOHOLKASA-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 ≤ 500344.20
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 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride?
The IUPAC name of ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride (CID 46854983) is ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride.
What is the SMILES notation for ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride?
The canonical SMILES for ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride is Cl.[H]/N=C(\OCC)C(CCCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride?
The InChIKey is YAYAXWRMSJLEJB-OKOHOLKASA-N. The full InChI is InChI=1S/C14H17ClF3NO.ClH/c1-2-20-13(19)11(7-5-9-15)10-6-3-4-8-12(10)14(16,17)18;/h3-4,6,8,11,19H,2,5,7,9H2,1H3;1H/b19-13-;.
What are the key properties of ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride?
ethyl 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride has a molecular weight of 344.20 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 5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate;hydrochloride is sourced from PubChem (CID 46854983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).