2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C16H13ClF3N — CID 102046580

IUPAC2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)C1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3N/c17-12-5-7-13(8-6-12)21-10-9-11-3-1-2-4-14(11)15(21)16(18,19)20/h1-8,15H,9-10H2
InChIKeyHEWFEVLYEYTTFG-UHFFFAOYSA-N
MW311.73 g/mol
LogP5.01
Rot. Bonds1

About 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102046580) has the molecular formula C16H13ClF3N and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102046580
Molecular FormulaC16H13ClF3N
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)C1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClF3N/c17-12-5-7-13(8-6-12)21-10-9-11-3-1-2-4-14(11)15(21)16(18,19)20/h1-8,15H,9-10H2
InChIKeyHEWFEVLYEYTTFG-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.73
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 102046580) is 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is FC(F)(F)C1c2ccccc2CCN1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is HEWFEVLYEYTTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N/c17-12-5-7-13(8-6-12)21-10-9-11-3-1-2-4-14(11)15(21)16(18,19)20/h1-8,15H,9-10H2.
What are the key properties of 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 311.73 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102046580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).