(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine

C18H19F2NO2 — CID 15038957

IUPAC(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine
SMILESCC(F)(F)[C@@H](/C=N/OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19F2NO2/c1-18(19,20)17(22-13-15-8-4-2-5-9-15)12-21-23-14-16-10-6-3-7-11-16/h2-12,17H,13-14H2,1H3/b21-12+/t17-/m1/s1
InChIKeyOCQYBWDRUIFUOD-KKJJZKEWSA-N
MW319.35 g/mol
LogP4.43
Rot. Bonds8

About (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine

(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine (PubChem CID 15038957) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine.

Molecular Properties

Compound Name(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine
PubChem CID15038957
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine
SMILESCC(F)(F)[C@@H](/C=N/OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H19F2NO2/c1-18(19,20)17(22-13-15-8-4-2-5-9-15)12-21-23-14-16-10-6-3-7-11-16/h2-12,17H,13-14H2,1H3/b21-12+/t17-/m1/s1
InChIKeyOCQYBWDRUIFUOD-KKJJZKEWSA-N
XLogP4.43
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-phenylbut-2-enyl] 2,2,2-trifluoro-N-(2-phenylethyl)ethanimidate
CID 139250962
(2S)-N-benzyl-2-phenylmethoxypropan-1-imine oxide
CID 2753974
(E)-2-phenyl-N-[(1R)-1-phenylbutoxy]ethanimine
CID 11054650
(E)-1-phenyl-N-[(1R)-1-phenylbutoxy]methanimine
CID 12022165
(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(NE)-N-[2-[(2S)-1-trityloxybut-3-en-2-yl]oxyethylidene]hydroxylamine
CID 57827498
5-(Phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 69091741
(3R,4R)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 135019297
(Z,2R,3R)-N-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentoxy]-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518340
(Z,2R,3R)-N-methoxy-2,4-dimethyl-3-phenylmethoxypentan-1-imine
CID 6518409
2-Decenal, 4,5-epoxy, PFBO
CID 91749555
N-[(E)-[(2R)-3,3-difluoro-3-phenyl-2-phenylmethoxypropylidene]amino]-N-methylmethanamine
CID 15038954

Frequently Asked Questions

What is the IUPAC name of (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine?
The IUPAC name of (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine (CID 15038957) is (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine.
What is the SMILES notation for (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine?
The canonical SMILES for (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine is CC(F)(F)[C@@H](/C=N/OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine?
The InChIKey is OCQYBWDRUIFUOD-KKJJZKEWSA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-18(19,20)17(22-13-15-8-4-2-5-9-15)12-21-23-14-16-10-6-3-7-11-16/h2-12,17H,13-14H2,1H3/b21-12+/t17-/m1/s1.
What are the key properties of (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine?
(E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine has a molecular weight of 319.35 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-3,3-difluoro-N,2-bis(phenylmethoxy)butan-1-imine is sourced from PubChem (CID 15038957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).