2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile

C18H13F3N2O2 — CID 141082757

IUPAC2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-4-1-12(2-5-14)11-25-15-6-3-13-10-23(8-7-22)17(24)16(13)9-15/h1-6,9H,8,10-11H2
InChIKeyLNMFKQLHDTXRCH-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.76
Rot. Bonds4

About 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile

2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile (PubChem CID 141082757) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile
PubChem CID141082757
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile
SMILESN#CCN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-4-1-12(2-5-14)11-25-15-6-3-13-10-23(8-7-22)17(24)16(13)9-15/h1-6,9H,8,10-11H2
InChIKeyLNMFKQLHDTXRCH-UHFFFAOYSA-N
XLogP3.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 22594220
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
methyl 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetate
CID 10019439
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile
CID 70259968
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
CID 10149651
1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine
CID 58576730
2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
CID 143544861
4-[[6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxymethyl]benzoic acid
CID 155168272

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile?
The IUPAC name of 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile (CID 141082757) is 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile?
The canonical SMILES for 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile is N#CCN1Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile?
The InChIKey is LNMFKQLHDTXRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-4-1-12(2-5-14)11-25-15-6-3-13-10-23(8-7-22)17(24)16(13)9-15/h1-6,9H,8,10-11H2.
What are the key properties of 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile?
2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile has a molecular weight of 346.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile is sourced from PubChem (CID 141082757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).