1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine

C21H30F3N — CID 135225529

IUPAC1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC(CCC1=CCC2=C(C=C1)CCCC2)CN1CCCC1C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-16(15-25-14-4-7-20(25)21(22,23)24)8-9-17-10-12-18-5-2-3-6-19(18)13-11-17/h10-12,16,20H,2-9,13-15H2,1H3
InChIKeyYUDVGBJCUJVNGH-UHFFFAOYSA-N
MW353.47 g/mol
LogP6.19
Rot. Bonds5

About 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine

1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine (PubChem CID 135225529) has the molecular formula C21H30F3N and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
PubChem CID135225529
Molecular FormulaC21H30F3N
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC(CCC1=CCC2=C(C=C1)CCCC2)CN1CCCC1C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-16(15-25-14-4-7-20(25)21(22,23)24)8-9-17-10-12-18-5-2-3-6-19(18)13-11-17/h10-12,16,20H,2-9,13-15H2,1H3
InChIKeyYUDVGBJCUJVNGH-UHFFFAOYSA-N
XLogP6.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine (CID 135225529) is 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine is CC(CCC1=CCC2=C(C=C1)CCCC2)CN1CCCC1C(F)(F)F.
What is the InChIKey of 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine?
The InChIKey is YUDVGBJCUJVNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N/c1-16(15-25-14-4-7-20(25)21(22,23)24)8-9-17-10-12-18-5-2-3-6-19(18)13-11-17/h10-12,16,20H,2-9,13-15H2,1H3.
What are the key properties of 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine?
1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine has a molecular weight of 353.47 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 135225529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).