2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole

C19H28F3N — CID 175808872

IUPAC2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole
SMILESCC(C)C(CCC1CC1)CN1CC2C=CC(C(F)(F)F)=CC2C1
InChIInChI=1S/C19H28F3N/c1-13(2)15(6-5-14-3-4-14)10-23-11-16-7-8-18(19(20,21)22)9-17(16)12-23/h7-9,13-17H,3-6,10-12H2,1-2H3
InChIKeyMFUVAYCYYWXOMZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.06
Rot. Bonds6

About 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole

2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole (PubChem CID 175808872) has the molecular formula C19H28F3N and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole.

Molecular Properties

Compound Name2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole
PubChem CID175808872
Molecular FormulaC19H28F3N
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole
SMILESCC(C)C(CCC1CC1)CN1CC2C=CC(C(F)(F)F)=CC2C1
InChIInChI=1S/C19H28F3N/c1-13(2)15(6-5-14-3-4-14)10-23-11-16-7-8-18(19(20,21)22)9-17(16)12-23/h7-9,13-17H,3-6,10-12H2,1-2H3
InChIKeyMFUVAYCYYWXOMZ-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
CID 135225529
(3R)-1-[2-[5-(1,1-difluoroethyl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]-3-ethylpyrrolidine
CID 143037065
ethane;5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
CID 143281158
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290463
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290474
1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290498
1-(5,5-Difluorohexan-3-yl)-3-(4-fluorocyclohexa-1,3-dien-1-yl)pyrrolidine;ethane
CID 144148501
1-Methyl-3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 144435264
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
1-[(3E,5Z)-3-ethyl-8-fluoro-7,8-dimethyl-2-(1-methylcyclohexyl)nona-3,5-dienyl]-3-methylpyrrolidine
CID 143036764
5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
CID 143281159
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290464

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole?
The IUPAC name of 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole (CID 175808872) is 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole.
What is the SMILES notation for 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole?
The canonical SMILES for 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole is CC(C)C(CCC1CC1)CN1CC2C=CC(C(F)(F)F)=CC2C1.
What is the InChIKey of 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole?
The InChIKey is MFUVAYCYYWXOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N/c1-13(2)15(6-5-14-3-4-14)10-23-11-16-7-8-18(19(20,21)22)9-17(16)12-23/h7-9,13-17H,3-6,10-12H2,1-2H3.
What are the key properties of 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole?
2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole has a molecular weight of 327.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopropylethyl)-3-methylbutyl]-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole is sourced from PubChem (CID 175808872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).