7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C17H10ClF3N2O2 — CID 91065403

IUPAC7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILES[C-]#[N+]c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H10ClF3N2O2/c1-22-12-6-11-9-23(16(24)15(11)14(18)7-12)8-10-2-4-13(5-3-10)25-17(19,20)21/h2-7,9,24H,8H2
InChIKeyFXGNQPALECPXFH-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.50
Rot. Bonds3

About 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91065403) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91065403
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILES[C-]#[N+]c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C17H10ClF3N2O2/c1-22-12-6-11-9-23(16(24)15(11)14(18)7-12)8-10-2-4-13(5-3-10)25-17(19,20)21/h2-7,9,24H,8H2
InChIKeyFXGNQPALECPXFH-UHFFFAOYSA-N
XLogP5.50
TPSA38.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3-[[4-(difluoromethoxy)phenyl]methyl]-1-methylindole
CID 59651556
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
7-Methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90704649
5-Morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90710305
2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
4-[[4-[[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 90795045
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369
5-(4-Pyridin-4-ylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90842098

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91065403) is 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is [C-]#[N+]c1cc(Cl)c2c(O)n(Cc3ccc(OC(F)(F)F)cc3)cc2c1.
What is the InChIKey of 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is FXGNQPALECPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c1-22-12-6-11-9-23(16(24)15(11)14(18)7-12)8-10-2-4-13(5-3-10)25-17(19,20)21/h2-7,9,24H,8H2.
What are the key properties of 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 366.73 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-isocyano-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91065403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).