2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane

C18H16ClF4NO — CID 143187779

IUPAC2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane
SMILESCC.O=C1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF4NO.C2H6/c17-11-3-1-9(2-4-11)7-22-8-10-5-12(18)6-13(16(19,20)21)14(10)15(22)23;1-2/h1-6H,7-8H2;1-2H3
InChIKeyXQBUGLDWSZLLSQ-UHFFFAOYSA-N
MW373.78 g/mol
LogP5.68
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane

2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane (PubChem CID 143187779) has the molecular formula C18H16ClF4NO and a molecular weight of 373.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane
PubChem CID143187779
Molecular FormulaC18H16ClF4NO
Molecular Weight373.78 g/mol
Exact Mass373.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane
SMILESCC.O=C1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF4NO.C2H6/c17-11-3-1-9(2-4-11)7-22-8-10-5-12(18)6-13(16(19,20)21)14(10)15(22)23;1-2/h1-6H,7-8H2;1-2H3
InChIKeyXQBUGLDWSZLLSQ-UHFFFAOYSA-N
XLogP5.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.78
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
1-(4-Chlorophenyl)-3-oxoisoindoline
CID 5073852
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
2''-Chloro-biphenyl-2-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 44408736
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-[(3-Chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
CID 118729304
2-[8-[(3-Chlorophenyl)methyl-methylamino]octyl]isoindole-1,3-dione;hydrochloride
CID 118729306
2-[5-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
CID 127029188
2-[6-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 127029189

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane (CID 143187779) is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane is CC.O=C1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane?
The InChIKey is XQBUGLDWSZLLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO.C2H6/c17-11-3-1-9(2-4-11)7-22-8-10-5-12(18)6-13(16(19,20)21)14(10)15(22)23;1-2/h1-6H,7-8H2;1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane?
2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane has a molecular weight of 373.78 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane is sourced from PubChem (CID 143187779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).