ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate

C16H16F7NO2 — CID 10738948

IUPACethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
SMILESCCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b24-10+/t12-/m1/s1
InChIKeyHJOIYESVEUUSJE-LYORIEDSSA-N
MW387.30 g/mol
LogP4.65
Rot. Bonds7

About ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate

ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate (PubChem CID 10738948) has the molecular formula C16H16F7NO2 and a molecular weight of 387.30 g/mol. Its IUPAC name is ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate.

Molecular Properties

Compound Nameethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
PubChem CID10738948
Molecular FormulaC16H16F7NO2
Molecular Weight387.30 g/mol
Exact Mass387.11
IUPAC Nameethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
SMILESCCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b24-10+/t12-/m1/s1
InChIKeyHJOIYESVEUUSJE-LYORIEDSSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10733036
Ethyl 3-(benzylideneamino)-4,4,4-trifluoro-2-methylbutanoate
CID 85214610
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
(4R)-5,5,5-trifluoro-4-(1-phenylethylideneamino)-1-propan-2-yloxypentan-2-one
CID 134870382
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 134870657
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
1-Methyl 6-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-((diphenylmethylene)amino)hexanedioate
CID 164888081

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The IUPAC name of ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate (CID 10738948) is ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate.
What is the SMILES notation for ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The canonical SMILES for ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate is CCOC(=O)C[C@@H](/N=C(\C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The InChIKey is HJOIYESVEUUSJE-LYORIEDSSA-N. The full InChI is InChI=1S/C16H16F7NO2/c1-3-26-13(25)9-12(14(17,18)15(19,20)16(21,22)23)24-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/b24-10+/t12-/m1/s1.
What are the key properties of ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate has a molecular weight of 387.30 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate is sourced from PubChem (CID 10738948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).