propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

C15H18F3NO2 — CID 10733036

IUPACpropan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESC/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b19-11+/t13-/m1/s1
InChIKeyIAUSDBPVFHFKBN-OTGIAGGSSA-N
MW301.31 g/mol
LogP3.77
Rot. Bonds5

About propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate

propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (PubChem CID 10733036) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
PubChem CID10733036
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namepropan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
SMILESC/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b19-11+/t13-/m1/s1
InChIKeyIAUSDBPVFHFKBN-OTGIAGGSSA-N
XLogP3.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
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 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
CID 134857525
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
(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
Ethyl 3-cyclopropylimino-2,2-difluoro-3-phenylpropanoate
CID 177849750
3,3,3-Trifluoro-2-(1-phenyl-ethylideneamino)-propionic acid ethyl ester
CID 10934614
Ethyl 3-benzylimino-4,4-difluorobutanoate
CID 53659529
N-(2,2,2-Trifluoro-1-phenylethylidene)-L-valine potassium salt
CID 58599713

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The IUPAC name of propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate (CID 10733036) is propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate.
What is the SMILES notation for propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The canonical SMILES for propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is C/C(=N\[C@H](CC(=O)OC(C)C)C(F)(F)F)c1ccccc1.
What is the InChIKey of propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
The InChIKey is IAUSDBPVFHFKBN-OTGIAGGSSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(2)21-14(20)9-13(15(16,17)18)19-11(3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3/b19-11+/t13-/m1/s1.
What are the key properties of propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate?
propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate has a molecular weight of 301.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate is sourced from PubChem (CID 10733036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).