(3-fluorophenyl)methyl N-methylbut-2-enimidate

C12H14FNO — CID 123498394

IUPAC(3-fluorophenyl)methyl N-methylbut-2-enimidate
SMILESCC=C/C(=N\C)OCc1cccc(F)c1
InChIInChI=1S/C12H14FNO/c1-3-5-12(14-2)15-9-10-6-4-7-11(13)8-10/h3-8H,9H2,1-2H3/b5-3?,14-12+
InChIKeyOTMNASACJRMWQM-GPXHWAKPSA-N
MW207.25 g/mol
LogP2.95
Rot. Bonds3

About (3-fluorophenyl)methyl N-methylbut-2-enimidate

(3-fluorophenyl)methyl N-methylbut-2-enimidate (PubChem CID 123498394) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-methylbut-2-enimidate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-methylbut-2-enimidate
PubChem CID123498394
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(3-fluorophenyl)methyl N-methylbut-2-enimidate
SMILESCC=C/C(=N\C)OCc1cccc(F)c1
InChIInChI=1S/C12H14FNO/c1-3-5-12(14-2)15-9-10-6-4-7-11(13)8-10/h3-8H,9H2,1-2H3/b5-3?,14-12+
InChIKeyOTMNASACJRMWQM-GPXHWAKPSA-N
XLogP2.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
2-Phenyl-5,6-dihydro-4H-1,3-oxazine
CID 293673
2-Phenyl-2-oxazoline
CID 244030
Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1)
CID 79249
4,4-Dimethyl-2-(2-(methylseleno)phenyl)-2-oxazoline
CID 3517846
4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
4-[(3-Fluorophenyl)methoxy]-6-methyloxathiazine 2,2-dioxide
CID 118710151
Ethyl benzimidate
CID 79250
Oxazole, 2-(4-fluorophenyl)-4,5-dihydro-4,4-dimethyl-
CID 156132
Mls002667700
CID 244135
2-(4-Methylphenyl)oxazoline
CID 3770227
(4-Fluorophenyl) methanol, tert.-butyl ether
CID 11830064

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N-methylbut-2-enimidate?
The IUPAC name of (3-fluorophenyl)methyl N-methylbut-2-enimidate (CID 123498394) is (3-fluorophenyl)methyl N-methylbut-2-enimidate.
What is the SMILES notation for (3-fluorophenyl)methyl N-methylbut-2-enimidate?
The canonical SMILES for (3-fluorophenyl)methyl N-methylbut-2-enimidate is CC=C/C(=N\C)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl N-methylbut-2-enimidate?
The InChIKey is OTMNASACJRMWQM-GPXHWAKPSA-N. The full InChI is InChI=1S/C12H14FNO/c1-3-5-12(14-2)15-9-10-6-4-7-11(13)8-10/h3-8H,9H2,1-2H3/b5-3?,14-12+.
What are the key properties of (3-fluorophenyl)methyl N-methylbut-2-enimidate?
(3-fluorophenyl)methyl N-methylbut-2-enimidate has a molecular weight of 207.25 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-methylbut-2-enimidate is sourced from PubChem (CID 123498394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).