propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate

C17H18F7NO2 — CID 134870657

IUPACpropan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
SMILESC/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b25-11+/t13-/m1/s1
InChIKeyIUSQSILUPHXUII-OBPDLJBASA-N
MW401.32 g/mol
LogP5.04
Rot. Bonds7

About propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate

propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate (PubChem CID 134870657) has the molecular formula C17H18F7NO2 and a molecular weight of 401.32 g/mol. Its IUPAC name is propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
PubChem CID134870657
Molecular FormulaC17H18F7NO2
Molecular Weight401.32 g/mol
Exact Mass401.12
IUPAC Namepropan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
SMILESC/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b25-11+/t13-/m1/s1
InChIKeyIUSQSILUPHXUII-OBPDLJBASA-N
XLogP5.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 55.04
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'}

Analyze propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate with MolForge

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
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 (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
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
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
Methyl 4-((diphenylmethylene)amino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 164888124
Ethyl 3-cyclopropylimino-2,2-difluoro-3-phenylpropanoate
CID 177849750
ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 59777405

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The IUPAC name of propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate (CID 134870657) is propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate.
What is the SMILES notation for propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The canonical SMILES for propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate is C/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
The InChIKey is IUSQSILUPHXUII-OBPDLJBASA-N. The full InChI is InChI=1S/C17H18F7NO2/c1-10(2)27-14(26)9-13(15(18,19)16(20,21)17(22,23)24)25-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b25-11+/t13-/m1/s1.
What are the key properties of propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate?
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate has a molecular weight of 401.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate is sourced from PubChem (CID 134870657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).