[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate

C12H12F3NO2 — CID 54523324

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(16)6-11(17)18-7-9-2-4-10(5-3-9)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-8+
InChIKeyYRJSQGCQAQRJPR-LZYBPNLTSA-N
MW259.23 g/mol
LogP3.18
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate

[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate (PubChem CID 54523324) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate
PubChem CID54523324
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(16)6-11(17)18-7-9-2-4-10(5-3-9)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-8+
InChIKeyYRJSQGCQAQRJPR-LZYBPNLTSA-N
XLogP3.18
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylbenzyl alcohol, trifluoroacetate
CID 13975081
Acetic acid 4-(trifluoromethyl)benzyl ester
CID 14921467
4-(Trifluoromethyl)benzyl pivalate
CID 2781618
ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl 4,4,4-trifluoro-2-methylbutanoate
CID 129964542
Ethyl 4-(trifluoromethyl)benzene-1-carboximidate
CID 15149971
4-(Trifluoromethyl)benzyl 2-methylprop-2-enoate
CID 54188278
2,2-Dimethyl-propionic acid 4-difluoromethylbenzyl ester
CID 75530071
benzyl (2R)-2-amino-3,3-difluoro-2-methylpropanoate
CID 156775037
benzyl (2R)-2-amino-2-(difluoromethyl)pent-4-enoate
CID 156775045
Benzyl 2-diazopropanoate
CID 74976209
Benzyl 3-deuterio-2-diazopropanoate
CID 137294114

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate (CID 54523324) is [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate?
The InChIKey is YRJSQGCQAQRJPR-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(16)6-11(17)18-7-9-2-4-10(5-3-9)12(13,14)15/h2-5,16H,6-7H2,1H3/b16-8+.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate?
[4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate has a molecular weight of 259.23 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-iminobutanoate is sourced from PubChem (CID 54523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).