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

C9H12F3NO3 — CID 11031959

IUPACmethyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(N=C=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(2)4-8(13-5-14,7(15)16-3)9(10,11)12/h6H,4H2,1-3H3
InChIKeyJIAIRUWTLJRXAK-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.84
Rot. Bonds4

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

methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate (PubChem CID 11031959) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
PubChem CID11031959
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(N=C=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-6(2)4-8(13-5-14,7(15)16-3)9(10,11)12/h6H,4H2,1-3H3
InChIKeyJIAIRUWTLJRXAK-UHFFFAOYSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-isocyano-4-methyl-2-(trifluoromethyl)pentanoate
CID 11009577
methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
CID 122203369
Methyl 2,3-difluoro-2-isocyanatopentanoate
CID 140236752
ethane;(4S)-4-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 141806609
Methyl 2-amino-2-(difluoromethyl)-4-methylpentanoate
CID 105448760
Methyl 2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 121605115
(4S)-4-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 141806610
Methyl 2-isocyanato-2-methylpentanoate
CID 140246749
Ethyl 2-isocyanato-2-methylpentanoate
CID 141281923
Methyl 2-cyclopropyl-2-isocyanatopropanoate
CID 165503747

Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate (CID 11031959) is methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate is COC(=O)C(CC(C)C)(N=C=O)C(F)(F)F.
What is the InChIKey of methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate?
The InChIKey is JIAIRUWTLJRXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-6(2)4-8(13-5-14,7(15)16-3)9(10,11)12/h6H,4H2,1-3H3.
What are the key properties of methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate?
methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate has a molecular weight of 239.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanato-4-methyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 11031959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).