methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate

C12H10F3NO2 — CID 2759911

IUPACmethyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
SMILES[C-]#[N+]C(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c1-16-10(7-11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,7H2,2H3
InChIKeyXXKFFFFLIIZCOD-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.23
Rot. Bonds3

About methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 2759911) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID2759911
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Namemethyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate
SMILES[C-]#[N+]C(CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2/c1-16-10(7-11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,7H2,2H3
InChIKeyXXKFFFFLIIZCOD-UHFFFAOYSA-N
XLogP3.23
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 160817658
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate (CID 2759911) is methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate is [C-]#[N+]C(CC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XXKFFFFLIIZCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-16-10(7-11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,10H,7H2,2H3.
What are the key properties of methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 257.21 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyano-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 2759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).