methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate

C9H12F3NO2 — CID 11009577

IUPACmethyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate
SMILES[C-]#[N+]C(CC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(2)5-8(13-3,7(14)15-4)9(10,11)12/h6H,5H2,1-2,4H3
InChIKeyYHXIUXAUYDKPMW-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate

methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate (PubChem CID 11009577) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate
PubChem CID11009577
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate
SMILES[C-]#[N+]C(CC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(2)5-8(13-3,7(14)15-4)9(10,11)12/h6H,5H2,1-2,4H3
InChIKeyYHXIUXAUYDKPMW-UHFFFAOYSA-N
XLogP2.43
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.43
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 2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate
CID 87667613
methyl (2S)-2-(difluoroamino)-2,3,3,4-tetrafluoro-4-methylpentanoate
CID 87667614
Methyl 2-amino-2-methyl-3-(trifluoromethyl)pentanoate
CID 141029504
Methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
CID 11031959
Methyl 2-amino-2-(difluoromethyl)pentanoate
CID 105439197
Methyl 2-amino-2-(difluoromethyl)-4-methylpentanoate
CID 105448760
Methyl 2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 121605115
Methyl 2-amino-2-(trifluoromethyl)pentanoate
CID 121605120
Methyl2-amino-4-methyl-2-(trifluoromethyl)pentanoatehydrochloride
CID 138991110
(4S)-4-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 141806610
2-Isocyano-2,4-dimethylpentanoic acid methyl ester
CID 2759425
methyl (2S)-2-isocyano-2,4-dimethylpentanoate
CID 97291389

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate (CID 11009577) is methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate is [C-]#[N+]C(CC(C)C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate?
The InChIKey is YHXIUXAUYDKPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(2)5-8(13-3,7(14)15-4)9(10,11)12/h6H,5H2,1-2,4H3.
What are the key properties of methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate?
methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate has a molecular weight of 223.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 11009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).