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

C14H17ClF3NO — CID 70223506

IUPACethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate
SMILES[H]/N=C(\OCC)[C@@H](CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NO/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/b19-13-/t11-/m0/s1
InChIKeySBFLWYPJBDIVOB-UQGHUHRHSA-N
MW307.74 g/mol
LogP4.82
Rot. Bonds6

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

ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate (PubChem CID 70223506) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate.

Molecular Properties

Compound Nameethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate
PubChem CID70223506
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Nameethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate
SMILES[H]/N=C(\OCC)[C@@H](CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H17ClF3NO/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/b19-13-/t11-/m0/s1
InChIKeySBFLWYPJBDIVOB-UQGHUHRHSA-N
XLogP4.82
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.82
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 (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate?
The IUPAC name of ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate (CID 70223506) is ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate.
What is the SMILES notation for ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate?
The canonical SMILES for ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate is [H]/N=C(\OCC)[C@@H](CCCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate?
The InChIKey is SBFLWYPJBDIVOB-UQGHUHRHSA-N. The full InChI is InChI=1S/C14H17ClF3NO/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/b19-13-/t11-/m0/s1.
What are the key properties of ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate?
ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate has a molecular weight of 307.74 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-chloro-2-[2-(trifluoromethyl)phenyl]pentanimidate is sourced from PubChem (CID 70223506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).