1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C20H19ClF3NO2 — CID 174477630

IUPAC1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESClC1c2ccccc2C(c2ccccc2)CN1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN.C2HF3O2/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,14,17-18H,10-12H2;(H,6,7)
InChIKeyYMXCFRAMRNDPIX-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.17
Rot. Bonds2

About 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 174477630) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID174477630
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESClC1c2ccccc2C(c2ccccc2)CN1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN.C2HF3O2/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,14,17-18H,10-12H2;(H,6,7)
InChIKeyYMXCFRAMRNDPIX-UHFFFAOYSA-N
XLogP5.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 174477630) is 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is ClC1c2ccccc2C(c2ccccc2)CN1C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is YMXCFRAMRNDPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN.C2HF3O2/c19-18-16-9-5-4-8-15(16)17(12-20(18)14-10-11-14)13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-9,14,17-18H,10-12H2;(H,6,7).
What are the key properties of 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 397.82 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174477630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).