2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane

C22H27ClF3N — CID 144539804

IUPAC2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane
SMILESCC.Cc1ccc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)cc1Cl
InChIInChI=1S/C20H21ClF3N.C2H6/c1-13-3-5-15(9-19(13)21)6-4-14(2)25-11-16-7-8-18(20(22,23)24)10-17(16)12-25;1-2/h3,5,7-10,14H,4,6,11-12H2,1-2H3;1-2H3/t14-;/m1./s1
InChIKeyNMRHDMXDWNIEEG-PFEQFJNWSA-N
MW397.91 g/mol
LogP7.03
Rot. Bonds4

About 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane

2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane (PubChem CID 144539804) has the molecular formula C22H27ClF3N and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane.

Molecular Properties

Compound Name2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane
PubChem CID144539804
Molecular FormulaC22H27ClF3N
Molecular Weight397.91 g/mol
Exact Mass397.18
IUPAC Name2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane
SMILESCC.Cc1ccc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)cc1Cl
InChIInChI=1S/C20H21ClF3N.C2H6/c1-13-3-5-15(9-19(13)21)6-4-14(2)25-11-16-7-8-18(20(22,23)24)10-17(16)12-25;1-2/h3,5,7-10,14H,4,6,11-12H2,1-2H3;1-2H3/t14-;/m1./s1
InChIKeyNMRHDMXDWNIEEG-PFEQFJNWSA-N
XLogP7.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane with MolForge

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Related Compounds

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(6S)-9-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282037
(6R,10bR)-6-(2-chloro-6-fluorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282302
US10207991, Ex. Cpd. No. 4
CID 71276953
US10207991, Ex. Cpd. No. 9
CID 118282963
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54585657
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-methyl-1,3-dihydroisoindole
CID 117784385
(6S,10bR)-10-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282066
(6S,10bS)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587672
4-chloro-2,2-diethyl-9-(prop-1-en-2-yl)-2,3-dihydro-1H-benzo[f]isoindolium
CID 939785
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane?
The IUPAC name of 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane (CID 144539804) is 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane.
What is the SMILES notation for 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane?
The canonical SMILES for 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane is CC.Cc1ccc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)cc1Cl.
What is the InChIKey of 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane?
The InChIKey is NMRHDMXDWNIEEG-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H21ClF3N.C2H6/c1-13-3-5-15(9-19(13)21)6-4-14(2)25-11-16-7-8-18(20(22,23)24)10-17(16)12-25;1-2/h3,5,7-10,14H,4,6,11-12H2,1-2H3;1-2H3/t14-;/m1./s1.
What are the key properties of 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane?
2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane has a molecular weight of 397.91 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane is sourced from PubChem (CID 144539804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).