2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C21H22F3N — CID 70983436

IUPAC2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN(C2CCCC2)CC3)cc1
InChIInChI=1S/C21H22F3N/c22-21(23,24)19-9-7-15(8-10-19)17-6-5-16-11-12-25(14-18(16)13-17)20-3-1-2-4-20/h5-10,13,20H,1-4,11-12,14H2
InChIKeyKUEMXWQBBILITI-UHFFFAOYSA-N
MW345.41 g/mol
LogP5.67
Rot. Bonds2

About 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 70983436) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID70983436
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CN(C2CCCC2)CC3)cc1
InChIInChI=1S/C21H22F3N/c22-21(23,24)19-9-7-15(8-10-19)17-6-5-16-11-12-25(14-18(16)13-17)20-3-1-2-4-20/h5-10,13,20H,1-4,11-12,14H2
InChIKeyKUEMXWQBBILITI-UHFFFAOYSA-N
XLogP5.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 70983436) is 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1ccc(-c2ccc3c(c2)CN(C2CCCC2)CC3)cc1.
What is the InChIKey of 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KUEMXWQBBILITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c22-21(23,24)19-9-7-15(8-10-19)17-6-5-16-11-12-25(14-18(16)13-17)20-3-1-2-4-20/h5-10,13,20H,1-4,11-12,14H2.
What are the key properties of 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 345.41 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70983436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).