2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile

C16H8ClF3N2O — CID 134093174

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2O/c17-13-6-5-9(7-12(13)16(18,19)20)22-14(8-21)10-3-1-2-4-11(10)15(22)23/h1-7,14H
InChIKeyFABJZWMJMYRSRQ-UHFFFAOYSA-N
MW336.70 g/mol
LogP4.58
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 134093174) has the molecular formula C16H8ClF3N2O and a molecular weight of 336.70 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID134093174
Molecular FormulaC16H8ClF3N2O
Molecular Weight336.70 g/mol
Exact Mass336.03
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile
SMILESN#CC1c2ccccc2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2O/c17-13-6-5-9(7-12(13)16(18,19)20)22-14(8-21)10-3-1-2-4-11(10)15(22)23/h1-7,14H
InChIKeyFABJZWMJMYRSRQ-UHFFFAOYSA-N
XLogP4.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.70
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile (CID 134093174) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile is N#CC1c2ccccc2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is FABJZWMJMYRSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O/c17-13-6-5-9(7-12(13)16(18,19)20)22-14(8-21)10-3-1-2-4-11(10)15(22)23/h1-7,14H.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 336.70 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 134093174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).