methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen

C10H9F3N2O2 — CID 175534080

IUPACmethyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
SMILESCOC(=O)Cc1cccc(C(F)(F)F)c1.N#N
InChIInChI=1S/C10H9F3O2.N2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;1-2/h2-5H,6H2,1H3;
InChIKeyQSAKHEWBBXVHFW-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.45
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen (PubChem CID 175534080) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
PubChem CID175534080
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Namemethyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
SMILESCOC(=O)Cc1cccc(C(F)(F)F)c1.N#N
InChIInChI=1S/C10H9F3O2.N2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;1-2/h2-5H,6H2,1H3;
InChIKeyQSAKHEWBBXVHFW-UHFFFAOYSA-N
XLogP2.45
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
methyl 2-[3-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]phenyl]acetate
CID 59654678
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
methyl 2-[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]acetate
CID 54675993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen?
The IUPAC name of methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen (CID 175534080) is methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen is COC(=O)Cc1cccc(C(F)(F)F)c1.N#N.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen?
The InChIKey is QSAKHEWBBXVHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2.N2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13;1-2/h2-5H,6H2,1H3;.
What are the key properties of methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen?
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen has a molecular weight of 246.19 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen is sourced from PubChem (CID 175534080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).