5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one

C14H13ClF3NO2 — CID 155368730

IUPAC5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one
SMILESO=C1c2c(cc(Cl)cc2OC(F)(F)F)CN1CCC1CC1
InChIInChI=1S/C14H13ClF3NO2/c15-10-5-9-7-19(4-3-8-1-2-8)13(20)12(9)11(6-10)21-14(16,17)18/h5-6,8H,1-4,7H2
InChIKeyFDMFAOVAGQQVSJ-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.99
Rot. Bonds4

About 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one

5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one (PubChem CID 155368730) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one
PubChem CID155368730
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one
SMILESO=C1c2c(cc(Cl)cc2OC(F)(F)F)CN1CCC1CC1
InChIInChI=1S/C14H13ClF3NO2/c15-10-5-9-7-19(4-3-8-1-2-8)13(20)12(9)11(6-10)21-14(16,17)18/h5-6,8H,1-4,7H2
InChIKeyFDMFAOVAGQQVSJ-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
CID 143187903
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978
4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
5-tert-butyl-7-methoxy-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
CID 156666827
7-methyl-5-[3-[3-(1-methylpiperidin-4-yl)propyl]-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 143411326
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
N-[amino-[7-chloro-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methylidene]-2-(4-fluoropiperidin-1-yl)acetamide
CID 58337253
1,2-dibromo-5-chloro-3-(trifluoromethoxy)benzene
CID 171006255
2-chloro-4-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 18992668

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one (CID 155368730) is 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one is O=C1c2c(cc(Cl)cc2OC(F)(F)F)CN1CCC1CC1.
What is the InChIKey of 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one?
The InChIKey is FDMFAOVAGQQVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO2/c15-10-5-9-7-19(4-3-8-1-2-8)13(20)12(9)11(6-10)21-14(16,17)18/h5-6,8H,1-4,7H2.
What are the key properties of 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one?
5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one has a molecular weight of 319.71 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-cyclopropylethyl)-7-(trifluoromethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 155368730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).