ethyl 2-(4,4-difluorocyclohexyl)ethanimidate

C10H17F2NO — CID 167496112

IUPACethyl 2-(4,4-difluorocyclohexyl)ethanimidate
SMILES[H]/N=C(/CC1CCC(F)(F)CC1)OCC
InChIInChI=1S/C10H17F2NO/c1-2-14-9(13)7-8-3-5-10(11,12)6-4-8/h8,13H,2-7H2,1H3/b13-9-
InChIKeyBMFOEQRJYNAYSM-LCYFTJDESA-N
MW205.25 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2-(4,4-difluorocyclohexyl)ethanimidate

ethyl 2-(4,4-difluorocyclohexyl)ethanimidate (PubChem CID 167496112) has the molecular formula C10H17F2NO and a molecular weight of 205.25 g/mol. Its IUPAC name is ethyl 2-(4,4-difluorocyclohexyl)ethanimidate.

Molecular Properties

Compound Nameethyl 2-(4,4-difluorocyclohexyl)ethanimidate
PubChem CID167496112
Molecular FormulaC10H17F2NO
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nameethyl 2-(4,4-difluorocyclohexyl)ethanimidate
SMILES[H]/N=C(/CC1CCC(F)(F)CC1)OCC
InChIInChI=1S/C10H17F2NO/c1-2-14-9(13)7-8-3-5-10(11,12)6-4-8/h8,13H,2-7H2,1H3/b13-9-
InChIKeyBMFOEQRJYNAYSM-LCYFTJDESA-N
XLogP3.22
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4,4-difluorocyclohexyl)ethanimidate?
The IUPAC name of ethyl 2-(4,4-difluorocyclohexyl)ethanimidate (CID 167496112) is ethyl 2-(4,4-difluorocyclohexyl)ethanimidate.
What is the SMILES notation for ethyl 2-(4,4-difluorocyclohexyl)ethanimidate?
The canonical SMILES for ethyl 2-(4,4-difluorocyclohexyl)ethanimidate is [H]/N=C(/CC1CCC(F)(F)CC1)OCC.
What is the InChIKey of ethyl 2-(4,4-difluorocyclohexyl)ethanimidate?
The InChIKey is BMFOEQRJYNAYSM-LCYFTJDESA-N. The full InChI is InChI=1S/C10H17F2NO/c1-2-14-9(13)7-8-3-5-10(11,12)6-4-8/h8,13H,2-7H2,1H3/b13-9-.
What are the key properties of ethyl 2-(4,4-difluorocyclohexyl)ethanimidate?
ethyl 2-(4,4-difluorocyclohexyl)ethanimidate has a molecular weight of 205.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-difluorocyclohexyl)ethanimidate is sourced from PubChem (CID 167496112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).